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

C24H15ClN4O4S — CID 5201922

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

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 5201922) has the molecular formula C24H15ClN4O4S and a molecular weight of 490.93 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 5201922
• Molecular Formula: C24H15ClN4O4S
• Molecular Weight: 490.93 g/mol
• Exact Mass: 490.05
• IUPAC Name: N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
• SMILES: N#CC(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1
• InChI: InChI=1S/C24H15ClN4O4S/c25-18-5-1-3-15(9-18)10-21-14-27-24(34-21)28-23(30)17(13-26)12-20-7-8-22(33-20)16-4-2-6-19(11-16)29(31)32/h1-9,11-12,14H,10H2,(H,27,28,30)
• InChIKey: RZQLYSLZVRDXBP-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 122.06 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	490.93
LogP ≤ 5	6.10
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-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide (CID 5201922) is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide.

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

The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide is N#CC(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1.

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

The InChIKey is RZQLYSLZVRDXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN4O4S/c25-18-5-1-3-15(9-18)10-21-14-27-24(34-21)28-23(30)17(13-26)12-20-7-8-22(33-20)16-4-2-6-19(11-16)29(31)32/h1-9,11-12,14H,10H2,(H,27,28,30).

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

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 490.93 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 5201922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).