(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide

C20H12Cl2FN3O4S — CID 17114381

About (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide (PubChem CID 17114381) has the molecular formula C20H12Cl2FN3O4S and a molecular weight of 480.30 g/mol. Its IUPAC name is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide
• PubChem CID: 17114381
• Molecular Formula: C20H12Cl2FN3O4S
• Molecular Weight: 480.30 g/mol
• Exact Mass: 478.99
• IUPAC Name: (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1
• InChI: InChI=1S/C20H12Cl2FN3O4S/c21-12-7-11(8-13(22)9-12)18-5-2-15(30-18)3-6-19(27)25-20(31)24-14-1-4-16(23)17(10-14)26(28)29/h1-10H,(H2,24,25,27,31)/b6-3+
• InChIKey: BSHHSZSDHIODHW-ZZXKWVIFSA-N
• XLogP: 5.83
• TPSA: 97.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.30
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide (CID 17114381) is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1.

What is the InChIKey of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide?

The InChIKey is BSHHSZSDHIODHW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H12Cl2FN3O4S/c21-12-7-11(8-13(22)9-12)18-5-2-15(30-18)3-6-19(27)25-20(31)24-14-1-4-16(23)17(10-14)26(28)29/h1-10H,(H2,24,25,27,31)/b6-3+.

What are the key properties of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide?

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide has a molecular weight of 480.30 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17114381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).