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

C27H26N2O2S — CID 46250310

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

(2Z)-4-methyl-N-[2-(4-methylphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 46250310) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is (2Z)-4-methyl-N-[2-(4-methylphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-4-methyl-N-[2-(4-methylphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 46250310
• Molecular Formula: C27H26N2O2S
• Molecular Weight: 442.58 g/mol
• Exact Mass: 442.17
• IUPAC Name: (2Z)-4-methyl-N-[2-(4-methylphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: Cc1ccc(CCNC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2cccc(C)c2)S3)cc1
• InChI: InChI=1S/C27H26N2O2S/c1-18-7-9-20(10-8-18)13-14-28-26(30)22-11-12-24-23(17-22)29(3)27(31)25(32-24)16-21-6-4-5-19(2)15-21/h4-12,15-17H,13-14H2,1-3H3,(H,28,30)/b25-16-
• InChIKey: JIYYCVZFOHMXIH-XYGWBWBKSA-N
• XLogP: 5.39
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.58
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2Z)-4-methyl-N-[2-(4-methylphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 46250310) is (2Z)-4-methyl-N-[2-(4-methylphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide.

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

The canonical SMILES for (2Z)-4-methyl-N-[2-(4-methylphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1ccc(CCNC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2cccc(C)c2)S3)cc1.

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

The InChIKey is JIYYCVZFOHMXIH-XYGWBWBKSA-N. The full InChI is InChI=1S/C27H26N2O2S/c1-18-7-9-20(10-8-18)13-14-28-26(30)22-11-12-24-23(17-22)29(3)27(31)25(32-24)16-21-6-4-5-19(2)15-21/h4-12,15-17H,13-14H2,1-3H3,(H,28,30)/b25-16-.

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

(2Z)-4-methyl-N-[2-(4-methylphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 442.58 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-4-methyl-N-[2-(4-methylphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46250310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).