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

C24H25ClN2O2S — CID 92697063

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

(2E)-2-[(3-chlorophenyl)methylidene]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 92697063) has the molecular formula C24H25ClN2O2S and a molecular weight of 441.00 g/mol. Its IUPAC name is (2E)-2-[(3-chlorophenyl)methylidene]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-2-[(3-chlorophenyl)methylidene]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• PubChem CID: 92697063
• Molecular Formula: C24H25ClN2O2S
• Molecular Weight: 441.00 g/mol
• Exact Mass: 440.13
• IUPAC Name: (2E)-2-[(3-chlorophenyl)methylidene]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• SMILES: C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(Cl)c1)S2
• InChI: InChI=1S/C24H25ClN2O2S/c1-14-5-3-8-19(15(14)2)26-23(28)17-9-10-21-20(13-17)27-24(29)22(30-21)12-16-6-4-7-18(25)11-16/h4,6-7,9-15,19H,3,5,8H2,1-2H3,(H,26,28)(H,27,29)/b22-12+/t14-,15-,19+/m1/s1
• InChIKey: CYHBOQZJKSXEGD-RBDRBDEXSA-N
• XLogP: 5.98
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.00
LogP ≤ 5	5.98
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-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2E)-2-[(3-chlorophenyl)methylidene]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 92697063) is (2E)-2-[(3-chlorophenyl)methylidene]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

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

The canonical SMILES for (2E)-2-[(3-chlorophenyl)methylidene]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is C[C@@H]1[C@H](C)CCC[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-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The InChIKey is CYHBOQZJKSXEGD-RBDRBDEXSA-N. The full InChI is InChI=1S/C24H25ClN2O2S/c1-14-5-3-8-19(15(14)2)26-23(28)17-9-10-21-20(13-17)27-24(29)22(30-21)12-16-6-4-7-18(25)11-16/h4,6-7,9-15,19H,3,5,8H2,1-2H3,(H,26,28)(H,27,29)/b22-12+/t14-,15-,19+/m1/s1.

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

(2E)-2-[(3-chlorophenyl)methylidene]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 441.00 g/mol, XLogP of 5.98, 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-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92697063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).