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

C27H25ClN2O4S — CID 6014074

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

(2E)-N-[(2-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 6014074) has the molecular formula C27H25ClN2O4S and a molecular weight of 509.03 g/mol. Its IUPAC name is (2E)-N-[(2-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-N-[(2-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 6014074
• Molecular Formula: C27H25ClN2O4S
• Molecular Weight: 509.03 g/mol
• Exact Mass: 508.12
• IUPAC Name: (2E)-N-[(2-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: CCOc1ccc(/C=C2/Sc3ccc(C(=O)NCc4ccccc4Cl)cc3N(C)C2=O)cc1OC
• InChI: InChI=1S/C27H25ClN2O4S/c1-4-34-22-11-9-17(13-23(22)33-3)14-25-27(32)30(2)21-15-18(10-12-24(21)35-25)26(31)29-16-19-7-5-6-8-20(19)28/h5-15H,4,16H2,1-3H3,(H,29,31)/b25-14+
• InChIKey: TYUBGGCAYHWCOW-AFUMVMLFSA-N
• XLogP: 5.79
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.03
LogP ≤ 5	5.79
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)-N-[(2-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2E)-N-[(2-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 6014074) is (2E)-N-[(2-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

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

The canonical SMILES for (2E)-N-[(2-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is CCOc1ccc(/C=C2/Sc3ccc(C(=O)NCc4ccccc4Cl)cc3N(C)C2=O)cc1OC.

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

The InChIKey is TYUBGGCAYHWCOW-AFUMVMLFSA-N. The full InChI is InChI=1S/C27H25ClN2O4S/c1-4-34-22-11-9-17(13-23(22)33-3)14-25-27(32)30(2)21-15-18(10-12-24(21)35-25)26(31)29-16-19-7-5-6-8-20(19)28/h5-15H,4,16H2,1-3H3,(H,29,31)/b25-14+.

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

(2E)-N-[(2-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 509.03 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[(2-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 6014074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).