(2R)-2-[2-(3-carboxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-7-carboxylic acid

C18H14N2O6S — CID 52898492

IUPAC(2R)-2-[2-(3-carboxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-7-carboxylic acid
SMILESO=C(C[C@H]1Sc2cc(C(=O)O)ccc2NC1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H14N2O6S/c21-15(19-11-3-1-2-9(6-11)17(23)24)8-14-16(22)20-12-5-4-10(18(25)26)7-13(12)27-14/h1-7,14H,8H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/t14-/m1/s1
InChIKeyBAWAPIDRRRLBTO-CQSZACIVSA-N
MW386.39 g/mol
LogP2.52
Rot. Bonds5

About (2R)-2-[2-(3-carboxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-7-carboxylic acid

(2R)-2-[2-(3-carboxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-7-carboxylic acid (PubChem CID 52898492) has the molecular formula C18H14N2O6S and a molecular weight of 386.39 g/mol. Its IUPAC name is (2R)-2-[2-(3-carboxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-7-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[2-(3-carboxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-7-carboxylic acid
PubChem CID52898492
Molecular FormulaC18H14N2O6S
Molecular Weight386.39 g/mol
Exact Mass386.06
IUPAC Name(2R)-2-[2-(3-carboxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-7-carboxylic acid
SMILESO=C(C[C@H]1Sc2cc(C(=O)O)ccc2NC1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H14N2O6S/c21-15(19-11-3-1-2-9(6-11)17(23)24)8-14-16(22)20-12-5-4-10(18(25)26)7-13(12)27-14/h1-7,14H,8H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/t14-/m1/s1
InChIKeyBAWAPIDRRRLBTO-CQSZACIVSA-N
XLogP2.52
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[2-(3-carboxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid
CID 1083708
3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 93020293
2,2-dimethyl-N-[3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]propanamide
CID 55532332
N-(3-ethylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51165804
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-fluorophenyl)acetamide
CID 51284892
3-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-N,N-diethylbenzamide
CID 32824641
4-[[2-[(2E,5S)-2-[(Z)-1-(3-acetamidophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 135933076
N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700800
N-(3-chloro-4-methylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 4116869
N-(3-acetylphenyl)-2-[(2Z)-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135426361
N-(3,5-dichlorophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2936875
2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxyphenyl)acetamide
CID 7066089

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(3-carboxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-7-carboxylic acid?
The IUPAC name of (2R)-2-[2-(3-carboxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-7-carboxylic acid (CID 52898492) is (2R)-2-[2-(3-carboxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-7-carboxylic acid.
What is the SMILES notation for (2R)-2-[2-(3-carboxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-7-carboxylic acid?
The canonical SMILES for (2R)-2-[2-(3-carboxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-7-carboxylic acid is O=C(C[C@H]1Sc2cc(C(=O)O)ccc2NC1=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of (2R)-2-[2-(3-carboxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-7-carboxylic acid?
The InChIKey is BAWAPIDRRRLBTO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H14N2O6S/c21-15(19-11-3-1-2-9(6-11)17(23)24)8-14-16(22)20-12-5-4-10(18(25)26)7-13(12)27-14/h1-7,14H,8H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/t14-/m1/s1.
What are the key properties of (2R)-2-[2-(3-carboxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-7-carboxylic acid?
(2R)-2-[2-(3-carboxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-7-carboxylic acid has a molecular weight of 386.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(3-carboxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-7-carboxylic acid is sourced from PubChem (CID 52898492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).