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

C33H30N2O2S2 — CID 6159749

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

(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 6159749) has the molecular formula C33H30N2O2S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 6159749
• Molecular Formula: C33H30N2O2S2
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.17
• IUPAC Name: (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: CSc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2cccc(C)c2)C(=O)/C(=C/c2ccccc2)S3)cc1
• InChI: InChI=1S/C33H30N2O2S2/c1-23-7-6-10-26(19-23)22-35-29-21-27(32(36)34-18-17-24-11-14-28(38-2)15-12-24)13-16-30(29)39-31(33(35)37)20-25-8-4-3-5-9-25/h3-16,19-21H,17-18,22H2,1-2H3,(H,34,36)/b31-20-
• InChIKey: JVCVESFVZKTPIO-GTWSWNCMSA-N
• XLogP: 7.37
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	7.37
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 (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 6159749) is (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

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

The canonical SMILES for (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide is CSc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2cccc(C)c2)C(=O)/C(=C/c2ccccc2)S3)cc1.

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

The InChIKey is JVCVESFVZKTPIO-GTWSWNCMSA-N. The full InChI is InChI=1S/C33H30N2O2S2/c1-23-7-6-10-26(19-23)22-35-29-21-27(32(36)34-18-17-24-11-14-28(38-2)15-12-24)13-16-30(29)39-31(33(35)37)20-25-8-4-3-5-9-25/h3-16,19-21H,17-18,22H2,1-2H3,(H,34,36)/b31-20-.

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

(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 550.75 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 6159749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).