4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid

C17H14N2O6S — CID 7767604

IUPAC4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid
SMILESCN1[C@H](C(=O)Nc2ccc(C(=O)O)cc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H14N2O6S/c1-19-14(15(20)12-4-2-3-5-13(12)26(19,24)25)16(21)18-11-8-6-10(7-9-11)17(22)23/h2-9,14H,1H3,(H,18,21)(H,22,23)/t14-/m0/s1
InChIKeyCYPJNZFBIZNRKM-AWEZNQCLSA-N
MW374.37 g/mol
LogP1.21
Rot. Bonds3

About 4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid

4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid (PubChem CID 7767604) has the molecular formula C17H14N2O6S and a molecular weight of 374.37 g/mol. Its IUPAC name is 4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid
PubChem CID7767604
Molecular FormulaC17H14N2O6S
Molecular Weight374.37 g/mol
Exact Mass374.06
IUPAC Name4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid
SMILESCN1[C@H](C(=O)Nc2ccc(C(=O)O)cc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H14N2O6S/c1-19-14(15(20)12-4-2-3-5-13(12)26(19,24)25)16(21)18-11-8-6-10(7-9-11)17(22)23/h2-9,14H,1H3,(H,18,21)(H,22,23)/t14-/m0/s1
InChIKeyCYPJNZFBIZNRKM-AWEZNQCLSA-N
XLogP1.21
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide
CID 6560134
2-methyl-1,1,4-trioxo-N-(4-oxochromen-3-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide
CID 13290575
2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide
CID 91045461
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide
CID 90821398
3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91498228
(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium
CID 173460292
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile
CID 90866964
1-methyl-2,2,4-trioxo-N-phenyl-2lambda6,1-benzothiazine-3-carboxamide
CID 7085957
4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid
CID 92684388
(3R)-2-benzyl-1,1,4-trioxo-N-pyrimidin-2-yl-3H-1λ6,2-benzothiazine-3-carboxamide
CID 7582851
7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91316808
3-(1-benzothiophene-2-carbonyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 90960605

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid (CID 7767604) is 4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid is CN1[C@H](C(=O)Nc2ccc(C(=O)O)cc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid?
The InChIKey is CYPJNZFBIZNRKM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14N2O6S/c1-19-14(15(20)12-4-2-3-5-13(12)26(19,24)25)16(21)18-11-8-6-10(7-9-11)17(22)23/h2-9,14H,1H3,(H,18,21)(H,22,23)/t14-/m0/s1.
What are the key properties of 4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid?
4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid has a molecular weight of 374.37 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 7767604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).