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N-[2-(2-chlorophenyl)ethyl]-2-(furan-2-amido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

ChemBase ID: 323010
Molecular Formular: C21H18ClN3O4S
Molecular Mass: 443.90332
Monoisotopic Mass: 443.07065475
SMILES and InChIs

SMILES:
c12c(nc(s1)NC(=O)c1occc1)CC(C(=O)NCCc1c(Cl)cccc1)CC2=O
Canonical SMILES:
O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccco1)NCCc1ccccc1Cl
InChI:
InChI=1S/C21H18ClN3O4S/c22-14-5-2-1-4-12(14)7-8-23-19(27)13-10-15-18(16(26)11-13)30-21(24-15)25-20(28)17-6-3-9-29-17/h1-6,9,13H,7-8,10-11H2,(H,23,27)(H,24,25,28)
InChIKey:
GNDHULRXSFYIME-UHFFFAOYSA-N

Cite this record

CBID:323010 http://www.chembase.cn/molecule-323010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(2-chlorophenyl)ethyl]-2-(furan-2-amido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
IUPAC Traditional name
N-[2-(2-chlorophenyl)ethyl]-2-(furan-2-amido)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
Synonyms
N-[2-(2-chlorophenyl)ethyl]-2-(2-furoylamino)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.589968  H Acceptors
H Donor LogD (pH = 5.5) 3.0392776 
LogD (pH = 7.4) 3.0366557  Log P 3.0393112 
Molar Refractivity 113.4243 cm3 Polarizability 42.62454 Å3
Polar Surface Area 101.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.87  LOG S -5.01 
Polar Surface Area 101.3 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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