N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide

C23H17N3O3S2 — CID 4152781

About N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide

N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 4152781) has the molecular formula C23H17N3O3S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
• PubChem CID: 4152781
• Molecular Formula: C23H17N3O3S2
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.07
• IUPAC Name: N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
• SMILES: Cc1ccc(-c2nc(NC(=O)C=Cc3ccc([N+](=O)[O-])s3)sc2-c2ccccc2)cc1
• InChI: InChI=1S/C23H17N3O3S2/c1-15-7-9-16(10-8-15)21-22(17-5-3-2-4-6-17)31-23(25-21)24-19(27)13-11-18-12-14-20(30-18)26(28)29/h2-14H,1H3,(H,24,25,27)
• InChIKey: SYJLNLHYIWGHMX-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 85.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?

The IUPAC name of N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 4152781) is N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.

What is the SMILES notation for N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?

The canonical SMILES for N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is Cc1ccc(-c2nc(NC(=O)C=Cc3ccc([N+](=O)[O-])s3)sc2-c2ccccc2)cc1.

What is the InChIKey of N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?

The InChIKey is SYJLNLHYIWGHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S2/c1-15-7-9-16(10-8-15)21-22(17-5-3-2-4-6-17)31-23(25-21)24-19(27)13-11-18-12-14-20(30-18)26(28)29/h2-14H,1H3,(H,24,25,27).

What are the key properties of N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?

N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 447.54 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 4152781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).