N-[2-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]thiophene-2-carboxamide

C24H17N3OS2 — CID 92947302

About N-[2-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]thiophene-2-carboxamide

N-[2-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]thiophene-2-carboxamide (PubChem CID 92947302) has the molecular formula C24H17N3OS2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[2-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]thiophene-2-carboxamide
• PubChem CID: 92947302
• Molecular Formula: C24H17N3OS2
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.08
• IUPAC Name: N-[2-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]thiophene-2-carboxamide
• SMILES: Cc1ccc(/C=C(/C#N)c2nc(-c3ccccc3)c(NC(=O)c3cccs3)s2)cc1
• InChI: InChI=1S/C24H17N3OS2/c1-16-9-11-17(12-10-16)14-19(15-25)23-26-21(18-6-3-2-4-7-18)24(30-23)27-22(28)20-8-5-13-29-20/h2-14H,1H3,(H,27,28)/b19-14-
• InChIKey: XTOCKMNSVSDEGV-RGEXLXHISA-N
• XLogP: 6.50
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]thiophene-2-carboxamide?

The IUPAC name of N-[2-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]thiophene-2-carboxamide (CID 92947302) is N-[2-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]thiophene-2-carboxamide is Cc1ccc(/C=C(/C#N)c2nc(-c3ccccc3)c(NC(=O)c3cccs3)s2)cc1.

What is the InChIKey of N-[2-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]thiophene-2-carboxamide?

The InChIKey is XTOCKMNSVSDEGV-RGEXLXHISA-N. The full InChI is InChI=1S/C24H17N3OS2/c1-16-9-11-17(12-10-16)14-19(15-25)23-26-21(18-6-3-2-4-7-18)24(30-23)27-22(28)20-8-5-13-29-20/h2-14H,1H3,(H,27,28)/b19-14-.

What are the key properties of N-[2-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]thiophene-2-carboxamide?

N-[2-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]thiophene-2-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 92947302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).