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

C23H23ClN2O2S — CID 92697070

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

(2E)-2-[(3-chlorophenyl)methylidene]-N-[(1R,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 92697070) has the molecular formula C23H23ClN2O2S and a molecular weight of 426.97 g/mol. Its IUPAC name is (2E)-2-[(3-chlorophenyl)methylidene]-N-[(1R,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-2-[(3-chlorophenyl)methylidene]-N-[(1R,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• PubChem CID: 92697070
• Molecular Formula: C23H23ClN2O2S
• Molecular Weight: 426.97 g/mol
• Exact Mass: 426.12
• IUPAC Name: (2E)-2-[(3-chlorophenyl)methylidene]-N-[(1R,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• SMILES: C[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(Cl)c1)S2
• InChI: InChI=1S/C23H23ClN2O2S/c1-14-5-2-3-8-18(14)25-22(27)16-9-10-20-19(13-16)26-23(28)21(29-20)12-15-6-4-7-17(24)11-15/h4,6-7,9-14,18H,2-3,5,8H2,1H3,(H,25,27)(H,26,28)/b21-12+/t14-,18+/m0/s1
• InChIKey: LFPNHTDLKWMCPT-DMEAQOTDSA-N
• XLogP: 5.73
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.97
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-chlorophenyl)methylidene]-N-[(1R,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2E)-2-[(3-chlorophenyl)methylidene]-N-[(1R,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 92697070) is (2E)-2-[(3-chlorophenyl)methylidene]-N-[(1R,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

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

The canonical SMILES for (2E)-2-[(3-chlorophenyl)methylidene]-N-[(1R,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is C[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(Cl)c1)S2.

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

The InChIKey is LFPNHTDLKWMCPT-DMEAQOTDSA-N. The full InChI is InChI=1S/C23H23ClN2O2S/c1-14-5-2-3-8-18(14)25-22(27)16-9-10-20-19(13-16)26-23(28)21(29-20)12-15-6-4-7-17(24)11-15/h4,6-7,9-14,18H,2-3,5,8H2,1H3,(H,25,27)(H,26,28)/b21-12+/t14-,18+/m0/s1.

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

(2E)-2-[(3-chlorophenyl)methylidene]-N-[(1R,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 426.97 g/mol, XLogP of 5.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(3-chlorophenyl)methylidene]-N-[(1R,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92697070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).