N-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

C17H16N2O3S — CID 17482927

IUPACN-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CCS3)c(O)c1
InChIInChI=1S/C17H16N2O3S/c1-10-2-4-12(14(20)8-10)19-17(22)11-3-5-15-13(9-11)18-16(21)6-7-23-15/h2-5,8-9,20H,6-7H2,1H3,(H,18,21)(H,19,22)
InChIKeyRNGAGMLQWPNWPM-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.39
Rot. Bonds2

About N-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

N-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 17482927) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID17482927
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC NameN-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CCS3)c(O)c1
InChIInChI=1S/C17H16N2O3S/c1-10-2-4-12(14(20)8-10)19-17(22)11-3-5-15-13(9-11)18-16(21)6-7-23-15/h2-5,8-9,20H,6-7H2,1H3,(H,18,21)(H,19,22)
InChIKeyRNGAGMLQWPNWPM-UHFFFAOYSA-N
XLogP3.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 29411119
N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 33239051
4-oxo-N-(2-pyrrolidin-1-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 30583427
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848197
methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 30754369
N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 29371322
propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 32753148
4-oxo-N-pentyl-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 32684583
N-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 30683339
N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 120507401
N-(4-fluoro-2-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 40616547
N-[4-(4-methylphenoxy)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7980632

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of N-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 17482927) is N-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for N-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for N-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CCS3)c(O)c1.
What is the InChIKey of N-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is RNGAGMLQWPNWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-10-2-4-12(14(20)8-10)19-17(22)11-3-5-15-13(9-11)18-16(21)6-7-23-15/h2-5,8-9,20H,6-7H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
N-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 3.39, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 17482927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).