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

C25H21ClN2O3S — CID 46373841

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

(2E)-N-[2-(4-chlorophenyl)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 46373841) has the molecular formula C25H21ClN2O3S and a molecular weight of 464.97 g/mol. Its IUPAC name is (2E)-N-[2-(4-chlorophenyl)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-N-[2-(4-chlorophenyl)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• PubChem CID: 46373841
• Molecular Formula: C25H21ClN2O3S
• Molecular Weight: 464.97 g/mol
• Exact Mass: 464.10
• IUPAC Name: (2E)-N-[2-(4-chlorophenyl)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• SMILES: COc1cccc(/C=C2/Sc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3NC2=O)c1
• InChI: InChI=1S/C25H21ClN2O3S/c1-31-20-4-2-3-17(13-20)14-23-25(30)28-21-15-18(7-10-22(21)32-23)24(29)27-12-11-16-5-8-19(26)9-6-16/h2-10,13-15H,11-12H2,1H3,(H,27,29)(H,28,30)/b23-14+
• InChIKey: XLGUGIFKQCIRER-OEAKJJBVSA-N
• XLogP: 5.41
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.97
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(4-chlorophenyl)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2E)-N-[2-(4-chlorophenyl)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 46373841) is (2E)-N-[2-(4-chlorophenyl)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

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

The canonical SMILES for (2E)-N-[2-(4-chlorophenyl)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is COc1cccc(/C=C2/Sc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3NC2=O)c1.

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

The InChIKey is XLGUGIFKQCIRER-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H21ClN2O3S/c1-31-20-4-2-3-17(13-20)14-23-25(30)28-21-15-18(7-10-22(21)32-23)24(29)27-12-11-16-5-8-19(26)9-6-16/h2-10,13-15H,11-12H2,1H3,(H,27,29)(H,28,30)/b23-14+.

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

(2E)-N-[2-(4-chlorophenyl)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 464.97 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[2-(4-chlorophenyl)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46373841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).