N-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C20H12F2N2O2S — CID 46260647

IUPACN-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C20H12F2N2O2S/c21-12-6-7-15(14(22)10-12)23-19(25)11-5-8-18-16(9-11)24-20(26)13-3-1-2-4-17(13)27-18/h1-10H,(H,23,25)(H,24,26)
InChIKeyRLYZLIOBRGWLNJ-UHFFFAOYSA-N
MW382.39 g/mol
LogP4.93
Rot. Bonds2

About N-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 46260647) has the molecular formula C20H12F2N2O2S and a molecular weight of 382.39 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID46260647
Molecular FormulaC20H12F2N2O2S
Molecular Weight382.39 g/mol
Exact Mass382.06
IUPAC NameN-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C20H12F2N2O2S/c21-12-6-7-15(14(22)10-12)23-19(25)11-5-8-18-16(9-11)24-20(26)13-3-1-2-4-17(13)27-18/h1-10H,(H,23,25)(H,24,26)
InChIKeyRLYZLIOBRGWLNJ-UHFFFAOYSA-N
XLogP4.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-oxo-N-pyridin-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373394
6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373200
N-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 46260648
N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid
CID 53481939
N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4577044
1-N,4-N-bis(2,4-difluorophenyl)benzene-1,4-dicarboxamide
CID 3596826
N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373380
N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51159289
N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4152424
6-oxo-N-[[(2R)-pyrrolidin-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 56639533
N-(2,4-difluorophenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 26360019
3-(4-fluoroanilino)sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one
CID 139309488

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 46260647) is N-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(Nc1ccc(F)cc1F)c1ccc2c(c1)NC(=O)c1ccccc1S2.
What is the InChIKey of N-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is RLYZLIOBRGWLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N2O2S/c21-12-6-7-15(14(22)10-12)23-19(25)11-5-8-18-16(9-11)24-20(26)13-3-1-2-4-17(13)27-18/h1-10H,(H,23,25)(H,24,26).
What are the key properties of N-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 382.39 g/mol, XLogP of 4.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 46260647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).