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(2Z)-but-2-enedioic acid; 1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethan-1-one
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ChemBase ID:
158970
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Molecular Formular:
C27H33N3O6S
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Molecular Mass:
527.63242
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Monoisotopic Mass:
527.20900679
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SMILES and InChIs
SMILES:
C(=C\C(=O)O)\C(=O)O.c1ccc2c(c1)N(c1c(S2)ccc(c1)C(=O)C)CCCN1CCN(CC1)CCO
Canonical SMILES:
OC(=O)/C=C\C(=O)O.OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(=O)C
InChI:
InChI=1S/C23H29N3O2S.C4H4O4/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27;5-3(6)1-2-4(7)8/h2-3,5-8,17,27H,4,9-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey:
JVMBOHDUHCHGOE-BTJKTKAUSA-N
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Cite this record
CBID:158970 http://www.chembase.cn/molecule-158970.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2Z)-but-2-enedioic acid; 1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethan-1-one
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IUPAC Traditional name
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acetophenazine; maleic acid
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Synonyms
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1-[10-[3-[4-(2-Hydroxyethyl)-1-piperazinyl]propyl]-10H-phenothiazin-2-yl]ethanone (2Z)-2-Butenedioate
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Acetophenazine Maleate
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NSC 169180
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NSC 70600
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Phentoxate
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Sch 6673
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Tindal
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Tindala
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Acetophenazine Dimaleate
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.464547
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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0.12574665
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LogD (pH = 7.4)
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1.8952147
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Log P
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2.6456206
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Molar Refractivity
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121.6967 cm3
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Polarizability
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46.62468 Å3
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Polar Surface Area
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47.02 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent