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

C26H23ClN2O4S — CID 46373916

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

(2E)-2-[(3-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 46373916) has the molecular formula C26H23ClN2O4S and a molecular weight of 495.00 g/mol. Its IUPAC name is (2E)-2-[(3-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-2-[(3-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• PubChem CID: 46373916
• Molecular Formula: C26H23ClN2O4S
• Molecular Weight: 495.00 g/mol
• Exact Mass: 494.11
• IUPAC Name: (2E)-2-[(3-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2cccc(Cl)c2)S3)cc1OC
• InChI: InChI=1S/C26H23ClN2O4S/c1-32-21-8-6-16(13-22(21)33-2)10-11-28-25(30)18-7-9-23-20(15-18)29-26(31)24(34-23)14-17-4-3-5-19(27)12-17/h3-9,12-15H,10-11H2,1-2H3,(H,28,30)(H,29,31)/b24-14+
• InChIKey: ZQRKFIRFEUYTMA-ZVHZXABRSA-N
• XLogP: 5.41
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.00
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
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)-2-[(3-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2E)-2-[(3-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 46373916) is (2E)-2-[(3-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

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

The canonical SMILES for (2E)-2-[(3-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is COc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2cccc(Cl)c2)S3)cc1OC.

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

The InChIKey is ZQRKFIRFEUYTMA-ZVHZXABRSA-N. The full InChI is InChI=1S/C26H23ClN2O4S/c1-32-21-8-6-16(13-22(21)33-2)10-11-28-25(30)18-7-9-23-20(15-18)29-26(31)24(34-23)14-17-4-3-5-19(27)12-17/h3-9,12-15H,10-11H2,1-2H3,(H,28,30)(H,29,31)/b24-14+.

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

(2E)-2-[(3-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 495.00 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(3-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46373916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).