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6-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
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ChemBase ID:
340088
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Molecular Formular:
C18H14N4O2S2
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Molecular Mass:
382.45936
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Monoisotopic Mass:
382.05581771
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SMILES and InChIs
SMILES:
c1(c(=O)n2c(nc1)scc2)C(=O)N1C(c2nc3c(s2)cccc3)CCC1
Canonical SMILES:
O=C(c1cnc2n(c1=O)ccs2)N1CCCC1c1nc2c(s1)cccc2
InChI:
InChI=1S/C18H14N4O2S2/c23-16(11-10-19-18-22(17(11)24)8-9-25-18)21-7-3-5-13(21)15-20-12-4-1-2-6-14(12)26-15/h1-2,4,6,8-10,13H,3,5,7H2
InChIKey:
NCKDHGVTOBZDHS-UHFFFAOYSA-N
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Cite this record
CBID:340088 http://www.chembase.cn/molecule-340088.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
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IUPAC Traditional name
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6-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
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Synonyms
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6-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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2.6704423
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LogD (pH = 7.4)
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2.670485
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Log P
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2.6704857
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Molar Refractivity
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99.8018 cm3
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Polarizability
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39.45816 Å3
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Polar Surface Area
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65.87 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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0
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Log P
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0.25
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LOG S
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-3.51
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Polar Surface Area
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67.57 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent