N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide

C25H17ClFN3O2S — CID 1194638

About N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide

N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 1194638) has the molecular formula C25H17ClFN3O2S and a molecular weight of 477.95 g/mol. Its IUPAC name is N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 1194638
• Molecular Formula: C25H17ClFN3O2S
• Molecular Weight: 477.95 g/mol
• Exact Mass: 477.07
• IUPAC Name: N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
• SMILES: Cc1ccc(Cc2cnc(NC(=O)C(C#N)=Cc3ccc(-c4ccc(F)cc4)o3)s2)cc1Cl
• InChI: InChI=1S/C25H17ClFN3O2S/c1-15-2-3-16(11-22(15)26)10-21-14-29-25(33-21)30-24(31)18(13-28)12-20-8-9-23(32-20)17-4-6-19(27)7-5-17/h2-9,11-12,14H,10H2,1H3,(H,29,30,31)
• InChIKey: NEQLVMDKXQXRKE-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 78.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.95
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide (CID 1194638) is N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide is Cc1ccc(Cc2cnc(NC(=O)C(C#N)=Cc3ccc(-c4ccc(F)cc4)o3)s2)cc1Cl.

What is the InChIKey of N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is NEQLVMDKXQXRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN3O2S/c1-15-2-3-16(11-22(15)26)10-21-14-29-25(33-21)30-24(31)18(13-28)12-20-8-9-23(32-20)17-4-6-19(27)7-5-17/h2-9,11-12,14H,10H2,1H3,(H,29,30,31).

What are the key properties of N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide?

N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 477.95 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 1194638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).