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

C26H23ClN2O2S2 — CID 46374358

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

(2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 46374358) has the molecular formula C26H23ClN2O2S2 and a molecular weight of 495.07 g/mol. Its IUPAC name is (2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 46374358
• Molecular Formula: C26H23ClN2O2S2
• Molecular Weight: 495.07 g/mol
• Exact Mass: 494.09
• IUPAC Name: (2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: CSc1ccc(CCNC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C\c2ccccc2Cl)S3)cc1
• InChI: InChI=1S/C26H23ClN2O2S2/c1-29-22-15-19(25(30)28-14-13-17-7-10-20(32-2)11-8-17)9-12-23(22)33-24(26(29)31)16-18-5-3-4-6-21(18)27/h3-12,15-16H,13-14H2,1-2H3,(H,28,30)/b24-16+
• InChIKey: CPLONPCUZXKWAK-LFVJCYFKSA-N
• XLogP: 6.14
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.07
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
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)-2-[(2-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 46374358) is (2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

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

The canonical SMILES for (2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide is CSc1ccc(CCNC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C\c2ccccc2Cl)S3)cc1.

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

The InChIKey is CPLONPCUZXKWAK-LFVJCYFKSA-N. The full InChI is InChI=1S/C26H23ClN2O2S2/c1-29-22-15-19(25(30)28-14-13-17-7-10-20(32-2)11-8-17)9-12-23(22)33-24(26(29)31)16-18-5-3-4-6-21(18)27/h3-12,15-16H,13-14H2,1-2H3,(H,28,30)/b24-16+.

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

(2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 495.07 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46374358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).