(2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

C27H25ClN2O4S — CID 46250396

About (2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

(2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 46250396) has the molecular formula C27H25ClN2O4S and a molecular weight of 509.03 g/mol. Its IUPAC name is (2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 46250396
• Molecular Formula: C27H25ClN2O4S
• Molecular Weight: 509.03 g/mol
• Exact Mass: 508.12
• IUPAC Name: (2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: COc1ccc(/C=C2\Sc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3N(C)C2=O)cc1OC
• InChI: InChI=1S/C27H25ClN2O4S/c1-30-21-16-19(26(31)29-13-12-17-4-8-20(28)9-5-17)7-11-24(21)35-25(27(30)32)15-18-6-10-22(33-2)23(14-18)34-3/h4-11,14-16H,12-13H2,1-3H3,(H,29,31)/b25-15-
• InChIKey: FMJZSXWUYIDVDE-MYYYXRDXSA-N
• XLogP: 5.44
• 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	5.44
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 (2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 46250396) is (2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

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

The canonical SMILES for (2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is COc1ccc(/C=C2\Sc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3N(C)C2=O)cc1OC.

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

The InChIKey is FMJZSXWUYIDVDE-MYYYXRDXSA-N. The full InChI is InChI=1S/C27H25ClN2O4S/c1-30-21-16-19(26(31)29-13-12-17-4-8-20(28)9-5-17)7-11-24(21)35-25(27(30)32)15-18-6-10-22(33-2)23(14-18)34-3/h4-11,14-16H,12-13H2,1-3H3,(H,29,31)/b25-15-.

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

(2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 509.03 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46250396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).