[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

C18H14ClFN2O4S — CID 7848657

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)NC(=O)CCS2)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H14ClFN2O4S/c19-12-8-11(20)2-3-13(12)21-17(24)9-26-18(25)10-1-4-15-14(7-10)22-16(23)5-6-27-15/h1-4,7-8H,5-6,9H2,(H,21,24)(H,22,23)
InChIKeyMKRWERDBUHBYIW-UHFFFAOYSA-N
MW408.84 g/mol
LogP3.71
Rot. Bonds4

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (PubChem CID 7848657) has the molecular formula C18H14ClFN2O4S and a molecular weight of 408.84 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
PubChem CID7848657
Molecular FormulaC18H14ClFN2O4S
Molecular Weight408.84 g/mol
Exact Mass408.03
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)NC(=O)CCS2)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H14ClFN2O4S/c19-12-8-11(20)2-3-13(12)21-17(24)9-26-18(25)10-1-4-15-14(7-10)22-16(23)5-6-27-15/h1-4,7-8H,5-6,9H2,(H,21,24)(H,22,23)
InChIKeyMKRWERDBUHBYIW-UHFFFAOYSA-N
XLogP3.71
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate with MolForge

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Related Compounds

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848197
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563145
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848262
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848846
[2-(butylamino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848279
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563195
N-(2-chloro-4-fluorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122124
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538331
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292145
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241
[2-(2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292138

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (CID 7848657) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is O=C(COC(=O)c1ccc2c(c1)NC(=O)CCS2)Nc1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The InChIKey is MKRWERDBUHBYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O4S/c19-12-8-11(20)2-3-13(12)21-17(24)9-26-18(25)10-1-4-15-14(7-10)22-16(23)5-6-27-15/h1-4,7-8H,5-6,9H2,(H,21,24)(H,22,23).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate has a molecular weight of 408.84 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is sourced from PubChem (CID 7848657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).