(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid

C17H13NO3S — CID 6043558

IUPAC(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
SMILESCc1cccc(/C=C2/Sc3ccc(C(=O)O)cc3NC2=O)c1
InChIInChI=1S/C17H13NO3S/c1-10-3-2-4-11(7-10)8-15-16(19)18-13-9-12(17(20)21)5-6-14(13)22-15/h2-9H,1H3,(H,18,19)(H,20,21)/b15-8+
InChIKeyHHYPTMJGXFQDCH-OVCLIPMQSA-N
MW311.36 g/mol
LogP3.78
Rot. Bonds2

About (2E)-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid

(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid (PubChem CID 6043558) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is (2E)-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
PubChem CID6043558
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
SMILESCc1cccc(/C=C2/Sc3ccc(C(=O)O)cc3NC2=O)c1
InChIInChI=1S/C17H13NO3S/c1-10-3-2-4-11(7-10)8-15-16(19)18-13-9-12(17(20)21)5-6-14(13)22-15/h2-9H,1H3,(H,18,19)(H,20,21)/b15-8+
InChIKeyHHYPTMJGXFQDCH-OVCLIPMQSA-N
XLogP3.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
CID 92667046
(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
CID 46371423
(2E)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46259081
(2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46259084
methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 6242783
2-benzylidene-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3273973
(2Z)-2-benzylidene-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 45105242
8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid
CID 118373184
(2Z)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46258995
2-benzylidene-6-(morpholine-4-carbonyl)-4H-1,4-benzothiazin-3-one
CID 4521443
(2E)-2-[(3-chlorophenyl)methylidene]-N-[(1R,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697070
N-cyclohexyl-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3401710

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid?
The IUPAC name of (2E)-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid (CID 6043558) is (2E)-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid.
What is the SMILES notation for (2E)-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid?
The canonical SMILES for (2E)-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid is Cc1cccc(/C=C2/Sc3ccc(C(=O)O)cc3NC2=O)c1.
What is the InChIKey of (2E)-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid?
The InChIKey is HHYPTMJGXFQDCH-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-10-3-2-4-11(7-10)8-15-16(19)18-13-9-12(17(20)21)5-6-14(13)22-15/h2-9H,1H3,(H,18,19)(H,20,21)/b15-8+.
What are the key properties of (2E)-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid?
(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid is sourced from PubChem (CID 6043558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).