(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide

C27H18Cl2FN5O2S — CID 17316913

About (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide (PubChem CID 17316913) has the molecular formula C27H18Cl2FN5O2S and a molecular weight of 566.45 g/mol. Its IUPAC name is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide
• PubChem CID: 17316913
• Molecular Formula: C27H18Cl2FN5O2S
• Molecular Weight: 566.45 g/mol
• Exact Mass: 565.05
• IUPAC Name: (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide
• SMILES: Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1
• InChI: InChI=1S/C27H18Cl2FN5O2S/c1-15-12-23-24(34-35(33-23)18-5-3-17(30)4-6-18)14-22(15)31-27(38)32-26(36)11-8-19-7-10-25(37-19)20-9-2-16(28)13-21(20)29/h2-14H,1H3,(H2,31,32,36,38)/b11-8+
• InChIKey: ICSBBHGLTJBVDB-DHZHZOJOSA-N
• XLogP: 6.96
• TPSA: 84.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.45
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide (CID 17316913) is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide is Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1.

What is the InChIKey of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide?

The InChIKey is ICSBBHGLTJBVDB-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H18Cl2FN5O2S/c1-15-12-23-24(34-35(33-23)18-5-3-17(30)4-6-18)14-22(15)31-27(38)32-26(36)11-8-19-7-10-25(37-19)20-9-2-16(28)13-21(20)29/h2-14H,1H3,(H2,31,32,36,38)/b11-8+.

What are the key properties of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide?

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide has a molecular weight of 566.45 g/mol, XLogP of 6.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17316913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).