8-chloro-5H-benzo[b][1,4]benzothiazepin-6-one

C13H8ClNOS — CID 12998415

IUPAC8-chloro-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1Nc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C13H8ClNOS/c14-8-5-6-11-9(7-8)13(16)15-10-3-1-2-4-12(10)17-11/h1-7H,(H,15,16)
InChIKeyUHOLKGDSZJQEEB-UHFFFAOYSA-N
MW261.73 g/mol
LogP4.06
Rot. Bonds

About 8-chloro-5H-benzo[b][1,4]benzothiazepin-6-one

8-chloro-5H-benzo[b][1,4]benzothiazepin-6-one (PubChem CID 12998415) has the molecular formula C13H8ClNOS and a molecular weight of 261.73 g/mol. Its IUPAC name is 8-chloro-5H-benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name8-chloro-5H-benzo[b][1,4]benzothiazepin-6-one
PubChem CID12998415
Molecular FormulaC13H8ClNOS
Molecular Weight261.73 g/mol
Exact Mass261.00
IUPAC Name8-chloro-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1Nc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C13H8ClNOS/c14-8-5-6-11-9(7-8)13(16)15-10-3-1-2-4-12(10)17-11/h1-7H,(H,15,16)
InChIKeyUHOLKGDSZJQEEB-UHFFFAOYSA-N
XLogP4.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Dibenzothiazepinone
CID 374829
N-(5-chloro-2-(2-((dimethylamino)methyl)phenylthio)phenyl)-4-fluorobenzamide
CID 44580186
6-(3-chloro-6-oxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide
CID 11849156
3-Chloro-N-(5-cyano-2-(methylsulfanyl)phenyl)benzenecarboxamide
CID 1471768
N-tert-butyl-3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzamide
CID 2192292
N-[5-chloro-2-(phenylsulfanyl)phenyl]-2-phenylacetamide
CID 2480386
5-[(3-chlorophenyl)methyl]-N-(3-methylbutyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5003589
N-(4-chlorophenyl)-2-[(2-methoxyethyl)sulfanyl]benzamide
CID 2218435
(4-chlorophenyl)-N-(2-sulfanylphenyl)carboxamide
CID 27138051
8-Amino-10,11-dihydrodibenzo(b,e)1,4-thiazepin-11-one
CID 129054
N-(2-chloro-4-methylphenyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 16011043
N-[(3-chlorophenyl)methyl]-4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)benzamide
CID 145984620

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5H-benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 8-chloro-5H-benzo[b][1,4]benzothiazepin-6-one (CID 12998415) is 8-chloro-5H-benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 8-chloro-5H-benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 8-chloro-5H-benzo[b][1,4]benzothiazepin-6-one is O=C1Nc2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 8-chloro-5H-benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is UHOLKGDSZJQEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNOS/c14-8-5-6-11-9(7-8)13(16)15-10-3-1-2-4-12(10)17-11/h1-7H,(H,15,16).
What are the key properties of 8-chloro-5H-benzo[b][1,4]benzothiazepin-6-one?
8-chloro-5H-benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 261.73 g/mol, XLogP of 4.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5H-benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 12998415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).