N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide

C24H16ClN5O3S — CID 3548751

About N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide (PubChem CID 3548751) has the molecular formula C24H16ClN5O3S and a molecular weight of 489.94 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide
• PubChem CID: 3548751
• Molecular Formula: C24H16ClN5O3S
• Molecular Weight: 489.94 g/mol
• Exact Mass: 489.07
• IUPAC Name: N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide
• SMILES: N#CC(=Cc1cccn1-c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1
• InChI: InChI=1S/C24H16ClN5O3S/c25-18-5-3-16(4-6-18)12-22-15-27-24(34-22)28-23(31)17(14-26)13-21-2-1-11-29(21)19-7-9-20(10-8-19)30(32)33/h1-11,13,15H,12H2,(H,27,28,31)
• InChIKey: GIIJEPKYKQGAGS-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 113.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.94
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide?

The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide (CID 3548751) is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide.

What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide?

The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide is N#CC(=Cc1cccn1-c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1.

What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide?

The InChIKey is GIIJEPKYKQGAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN5O3S/c25-18-5-3-16(4-6-18)12-22-15-27-24(34-22)28-23(31)17(14-26)13-21-2-1-11-29(21)19-7-9-20(10-8-19)30(32)33/h1-11,13,15H,12H2,(H,27,28,31).

What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide?

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide has a molecular weight of 489.94 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 3548751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).