(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C27H32N2O4S — CID 92697191

About (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide

(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 92697191) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 92697191
• Molecular Formula: C27H32N2O4S
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.21
• IUPAC Name: (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: CCOc1ccc(/C=C2/Sc3ccc(C(=O)N[C@H]4CCCC[C@H]4C)cc3N(C)C2=O)cc1OC
• InChI: InChI=1S/C27H32N2O4S/c1-5-33-22-12-10-18(14-23(22)32-4)15-25-27(31)29(3)21-16-19(11-13-24(21)34-25)26(30)28-20-9-7-6-8-17(20)2/h10-17,20H,5-9H2,1-4H3,(H,28,30)/b25-15+/t17-,20+/m1/s1
• InChIKey: WUKGCAKBQOHJEU-QADHGOABSA-N
• XLogP: 5.51
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.63
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
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)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 92697191) is (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide is CCOc1ccc(/C=C2/Sc3ccc(C(=O)N[C@H]4CCCC[C@H]4C)cc3N(C)C2=O)cc1OC.

What is the InChIKey of (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The InChIKey is WUKGCAKBQOHJEU-QADHGOABSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-5-33-22-12-10-18(14-23(22)32-4)15-25-27(31)29(3)21-16-19(11-13-24(21)34-25)26(30)28-20-9-7-6-8-17(20)2/h10-17,20H,5-9H2,1-4H3,(H,28,30)/b25-15+/t17-,20+/m1/s1.

What are the key properties of (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 480.63 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92697191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).