(2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C27H26N2O4S — CID 46259084

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

(2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 46259084) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is (2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• PubChem CID: 46259084
• Molecular Formula: C27H26N2O4S
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.16
• IUPAC Name: (2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2cccc(C)c2)S3)cc1OC
• InChI: InChI=1S/C27H26N2O4S/c1-17-5-4-6-19(13-17)15-25-27(31)29-21-16-20(8-10-24(21)34-25)26(30)28-12-11-18-7-9-22(32-2)23(14-18)33-3/h4-10,13-16H,11-12H2,1-3H3,(H,28,30)(H,29,31)/b25-15+
• InChIKey: BKBMEDDCGMANIK-MFKUBSTISA-N
• XLogP: 5.07
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 46259084) is (2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for (2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for (2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is COc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2cccc(C)c2)S3)cc1OC.

What is the InChIKey of (2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The InChIKey is BKBMEDDCGMANIK-MFKUBSTISA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-17-5-4-6-19(13-17)15-25-27(31)29-21-16-20(8-10-24(21)34-25)26(30)28-12-11-18-7-9-22(32-2)23(14-18)33-3/h4-10,13-16H,11-12H2,1-3H3,(H,28,30)(H,29,31)/b25-15+.

What are the key properties of (2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

(2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 474.58 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46259084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).