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6-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

ChemBase ID: 340088
Molecular Formular: C18H14N4O2S2
Molecular Mass: 382.45936
Monoisotopic Mass: 382.05581771
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

Cite this record

CBID:340088 http://www.chembase.cn/molecule-340088.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
IUPAC Traditional name
6-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Synonyms
6-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13823265 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.6704423  LogD (pH = 7.4) 2.670485 
Log P 2.6704857  Molar Refractivity 99.8018 cm3
Polarizability 39.45816 Å3 Polar Surface Area 65.87 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.25  LOG S -3.51 
Polar Surface Area 67.57 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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