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(4S)-2-[(1S)-1-hydroxy-1-[(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl]-2-methylpropan-2-yl]-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
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ChemBase ID:
130223
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Molecular Formular:
C21H27N3O4S3
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Molecular Mass:
481.65178
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Monoisotopic Mass:
481.11636936
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SMILES and InChIs
SMILES:
CC(C)([C@H](O)[C@@H]1CSC(N1)[C@H]1CSC(=N1)c1ccccc1O)C1=N[C@](C)(CS1)C(=O)O
Canonical SMILES:
O[C@@H](C(C1=N[C@@](CS1)(C)C(=O)O)(C)C)[C@@H]1CSC(N1)[C@H]1CSC(=N1)c1ccccc1O
InChI:
InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/t12-,13+,15+,17?,21+/m0/s1
InChIKey:
JHYVWAMMAMCUIR-VQNLDRKJSA-N
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Cite this record
CBID:130223 http://www.chembase.cn/molecule-130223.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4S)-2-[(1S)-1-hydroxy-1-[(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl]-2-methylpropan-2-yl]-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
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IUPAC Traditional name
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Synonyms
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PubChem SID
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PubChem CID
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CHEMBL
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Wikipedia Title
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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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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.5535946
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H Acceptors
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7
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H Donor
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4
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LogD (pH = 5.5)
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1.6184658
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LogD (pH = 7.4)
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0.8790332
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Log P
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1.6368023
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Molar Refractivity
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126.3662 cm3
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Polarizability
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49.74781 Å3
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Polar Surface Area
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114.51 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent