4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[(1S)-1-phenylethyl]benzamide

C33H30N2O2S — CID 92666996

About 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[(1S)-1-phenylethyl]benzamide

4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 92666996) has the molecular formula C33H30N2O2S and a molecular weight of 518.68 g/mol. Its IUPAC name is 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[(1S)-1-phenylethyl]benzamide
• PubChem CID: 92666996
• Molecular Formula: C33H30N2O2S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.20
• IUPAC Name: 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[(1S)-1-phenylethyl]benzamide
• SMILES: Cc1ccc(C)c(CN2C(=O)/C(=C/c3ccc(C(=O)N[C@@H](C)c4ccccc4)cc3)Sc3ccccc32)c1
• InChI: InChI=1S/C33H30N2O2S/c1-22-13-14-23(2)28(19-22)21-35-29-11-7-8-12-30(29)38-31(33(35)37)20-25-15-17-27(18-16-25)32(36)34-24(3)26-9-5-4-6-10-26/h4-20,24H,21H2,1-3H3,(H,34,36)/b31-20-/t24-/m0/s1
• InChIKey: PFFXNCPRXVQFPG-PVWQUUJCSA-N
• XLogP: 7.47
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	7.47
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 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[(1S)-1-phenylethyl]benzamide?

The IUPAC name of 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[(1S)-1-phenylethyl]benzamide (CID 92666996) is 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[(1S)-1-phenylethyl]benzamide.

What is the SMILES notation for 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[(1S)-1-phenylethyl]benzamide?

The canonical SMILES for 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[(1S)-1-phenylethyl]benzamide is Cc1ccc(C)c(CN2C(=O)/C(=C/c3ccc(C(=O)N[C@@H](C)c4ccccc4)cc3)Sc3ccccc32)c1.

What is the InChIKey of 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[(1S)-1-phenylethyl]benzamide?

The InChIKey is PFFXNCPRXVQFPG-PVWQUUJCSA-N. The full InChI is InChI=1S/C33H30N2O2S/c1-22-13-14-23(2)28(19-22)21-35-29-11-7-8-12-30(29)38-31(33(35)37)20-25-15-17-27(18-16-25)32(36)34-24(3)26-9-5-4-6-10-26/h4-20,24H,21H2,1-3H3,(H,34,36)/b31-20-/t24-/m0/s1.

What are the key properties of 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[(1S)-1-phenylethyl]benzamide?

4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 518.68 g/mol, XLogP of 7.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 92666996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).