4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid

C18H16N2O4S — CID 126776671

IUPAC4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid
SMILESO=C1CCSc2ccc(C(=O)NCc3ccc(C(=O)O)cc3)cc2N1
InChIInChI=1S/C18H16N2O4S/c21-16-7-8-25-15-6-5-13(9-14(15)20-16)17(22)19-10-11-1-3-12(4-2-11)18(23)24/h1-6,9H,7-8,10H2,(H,19,22)(H,20,21)(H,23,24)
InChIKeySESYSXDHJZHPNY-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.75
Rot. Bonds4

About 4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid

4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid (PubChem CID 126776671) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid
PubChem CID126776671
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid
SMILESO=C1CCSc2ccc(C(=O)NCc3ccc(C(=O)O)cc3)cc2N1
InChIInChI=1S/C18H16N2O4S/c21-16-7-8-25-15-6-5-13(9-14(15)20-16)17(22)19-10-11-1-3-12(4-2-11)18(23)24/h1-6,9H,7-8,10H2,(H,19,22)(H,20,21)(H,23,24)
InChIKeySESYSXDHJZHPNY-UHFFFAOYSA-N
XLogP2.75
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 33239051
4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 17454034
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 47043399
N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 18159155
4-oxo-N-pentyl-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 32684583
4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 17462432
4-oxo-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 46585374
N'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
CID 30755493
N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 51075834
N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 55662714
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 8967126
3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid
CID 119362586

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid (CID 126776671) is 4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid is O=C1CCSc2ccc(C(=O)NCc3ccc(C(=O)O)cc3)cc2N1.
What is the InChIKey of 4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid?
The InChIKey is SESYSXDHJZHPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c21-16-7-8-25-15-6-5-13(9-14(15)20-16)17(22)19-10-11-1-3-12(4-2-11)18(23)24/h1-6,9H,7-8,10H2,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid?
4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid has a molecular weight of 356.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 126776671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).