3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoic acid

C17H14N2O4S — CID 2876008

IUPAC3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoic acid
SMILESO=C(CC1Sc2ccccc2NC1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H14N2O4S/c20-15(18-11-5-3-4-10(8-11)17(22)23)9-14-16(21)19-12-6-1-2-7-13(12)24-14/h1-8,14H,9H2,(H,18,20)(H,19,21)(H,22,23)
InChIKeyZPEIYPUOQMCHAO-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.83
Rot. Bonds4

About 3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoic acid

3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoic acid (PubChem CID 2876008) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoic acid
PubChem CID2876008
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoic acid
SMILESO=C(CC1Sc2ccccc2NC1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H14N2O4S/c20-15(18-11-5-3-4-10(8-11)17(22)23)9-14-16(21)19-12-6-1-2-7-13(12)24-14/h1-8,14H,9H2,(H,18,20)(H,19,21)(H,22,23)
InChIKeyZPEIYPUOQMCHAO-UHFFFAOYSA-N
XLogP2.83
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoic acid with MolForge

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Related Compounds

Methyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 699501
2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 3507590
3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 760993
5-Acetamido-2-(2-carboxyphenylthio)benzoic acid
CID 2824963
4-((4-Methylphenyl)thio)-3-((1-oxobutyl)amino)benzoic acid
CID 5085666
4-[(4-Methylphenyl)thio]-3-(propionylamino)benzoic acid
CID 5085669
2-{[(Phenylthio)acetyl]amino}benzoic acid
CID 882553
2-[(3-{[(Benzylthio)acetyl]amino}benzoyl)amino]benzoic acid
CID 1254297
4-[(4,4-Dimethyl-2,3-dihydrothiochromen-6-yl)carbamoyl]benzoic acid
CID 13914662
3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
CID 68475223
2-[(10H-phenothiazin-10-ylcarbonyl)amino]benzoic acid
CID 1143971
2-{[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]sulfanyl}benzoic acid
CID 2385059

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoic acid (CID 2876008) is 3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoic acid is O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoic acid?
The InChIKey is ZPEIYPUOQMCHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c20-15(18-11-5-3-4-10(8-11)17(22)23)9-14-16(21)19-12-6-1-2-7-13(12)24-14/h1-8,14H,9H2,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoic acid?
3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoic acid has a molecular weight of 342.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 2876008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).