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

C17H13NO6S — CID 91369564

IUPAC3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid
SMILESCN1C(C(=O)c2cccc(C(=O)O)c2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H13NO6S/c1-18-14(15(19)10-5-4-6-11(9-10)17(21)22)16(20)12-7-2-3-8-13(12)25(18,23)24/h2-9,14H,1H3,(H,21,22)
InChIKeyKRPSRMOHLBRPQL-UHFFFAOYSA-N
MW359.36 g/mol
LogP1.45
Rot. Bonds3

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

3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid (PubChem CID 91369564) has the molecular formula C17H13NO6S and a molecular weight of 359.36 g/mol. Its IUPAC name is 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid.

Molecular Properties

Compound Name3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid
PubChem CID91369564
Molecular FormulaC17H13NO6S
Molecular Weight359.36 g/mol
Exact Mass359.05
IUPAC Name3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid
SMILESCN1C(C(=O)c2cccc(C(=O)O)c2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H13NO6S/c1-18-14(15(19)10-5-4-6-11(9-10)17(21)22)16(20)12-7-2-3-8-13(12)25(18,23)24/h2-9,14H,1H3,(H,21,22)
InChIKeyKRPSRMOHLBRPQL-UHFFFAOYSA-N
XLogP1.45
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile
CID 90866964
4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid
CID 7767604
7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91316808
7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91016826
3-(1-benzothiophene-2-carbonyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 90960605
3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 123512616
2-(3-benzoyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)-N,N-diethylacetamide
CID 57377710
3-benzoyl-1,1-dioxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1λ6,2-benzothiazin-4-one
CID 57377707
(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-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium
CID 173460292

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid?
The IUPAC name of 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid (CID 91369564) is 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid.
What is the SMILES notation for 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid?
The canonical SMILES for 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid is CN1C(C(=O)c2cccc(C(=O)O)c2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid?
The InChIKey is KRPSRMOHLBRPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO6S/c1-18-14(15(19)10-5-4-6-11(9-10)17(21)22)16(20)12-7-2-3-8-13(12)25(18,23)24/h2-9,14H,1H3,(H,21,22).
What are the key properties of 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid?
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid has a molecular weight of 359.36 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid is sourced from PubChem (CID 91369564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).