(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide

C27H26N2O2S — CID 92667046

IUPAC(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
SMILESCc1cccc(/C=C2/Sc3ccc(C(=O)N[C@H](C)CCc4ccccc4)cc3NC2=O)c1
InChIInChI=1S/C27H26N2O2S/c1-18-7-6-10-21(15-18)16-25-27(31)29-23-17-22(13-14-24(23)32-25)26(30)28-19(2)11-12-20-8-4-3-5-9-20/h3-10,13-17,19H,11-12H2,1-2H3,(H,28,30)(H,29,31)/b25-16+/t19-/m1/s1
InChIKeyVFCLEKPISQOCAY-DUYBAWCLSA-N
MW442.58 g/mol
LogP5.83
Rot. Bonds6

About (2E)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide

(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 92667046) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is (2E)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
PubChem CID92667046
Molecular FormulaC27H26N2O2S
Molecular Weight442.58 g/mol
Exact Mass442.17
IUPAC Name(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
SMILESCc1cccc(/C=C2/Sc3ccc(C(=O)N[C@H](C)CCc4ccccc4)cc3NC2=O)c1
InChIInChI=1S/C27H26N2O2S/c1-18-7-6-10-21(15-18)16-25-27(31)29-23-17-22(13-14-24(23)32-25)26(30)28-19(2)11-12-20-8-4-3-5-9-20/h3-10,13-17,19H,11-12H2,1-2H3,(H,28,30)(H,29,31)/b25-16+/t19-/m1/s1
InChIKeyVFCLEKPISQOCAY-DUYBAWCLSA-N
XLogP5.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide 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

(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
CID 92697041
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
CID 92697023
2-[(2-fluorophenyl)methylidene]-3-oxo-N-(4-phenylbutan-2-yl)-4H-1,4-benzothiazine-6-carboxamide
CID 3571400
(2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,4-benzothiazine-6-carboxamide
CID 92657127
(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
CID 6043558
(2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46259084
(2Z)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46258995
(2E)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46259081
(2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6256870
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
(2E)-2-[(3-chlorophenyl)methylidene]-N-(2-methoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373926

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide (CID 92667046) is (2E)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide is Cc1cccc(/C=C2/Sc3ccc(C(=O)N[C@H](C)CCc4ccccc4)cc3NC2=O)c1.
What is the InChIKey of (2E)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is VFCLEKPISQOCAY-DUYBAWCLSA-N. The full InChI is InChI=1S/C27H26N2O2S/c1-18-7-6-10-21(15-18)16-25-27(31)29-23-17-22(13-14-24(23)32-25)26(30)28-19(2)11-12-20-8-4-3-5-9-20/h3-10,13-17,19H,11-12H2,1-2H3,(H,28,30)(H,29,31)/b25-16+/t19-/m1/s1.
What are the key properties of (2E)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide?
(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 442.58 g/mol, XLogP of 5.83, 6 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-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92667046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).