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

C28H21Cl2N5O2S — CID 17315686

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

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide (PubChem CID 17315686) has the molecular formula C28H21Cl2N5O2S and a molecular weight of 562.48 g/mol. Its IUPAC name is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide
• PubChem CID: 17315686
• Molecular Formula: C28H21Cl2N5O2S
• Molecular Weight: 562.48 g/mol
• Exact Mass: 561.08
• IUPAC Name: (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide
• SMILES: CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)cc3n2)cc1
• InChI: InChI=1S/C28H21Cl2N5O2S/c1-2-17-3-6-22(7-4-17)35-33-24-10-5-21(16-25(24)34-35)31-28(38)32-27(36)12-9-23-8-11-26(37-23)18-13-19(29)15-20(30)14-18/h3-16H,2H2,1H3,(H2,31,32,36,38)/b12-9+
• InChIKey: KBXPKECKIHSRAW-FMIVXFBMSA-N
• XLogP: 7.08
• TPSA: 84.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.48
LogP ≤ 5	7.08
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-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide (CID 17315686) is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide is CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)cc3n2)cc1.

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

The InChIKey is KBXPKECKIHSRAW-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H21Cl2N5O2S/c1-2-17-3-6-22(7-4-17)35-33-24-10-5-21(16-25(24)34-35)31-28(38)32-27(36)12-9-23-8-11-26(37-23)18-13-19(29)15-20(30)14-18/h3-16H,2H2,1H3,(H2,31,32,36,38)/b12-9+.

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

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide has a molecular weight of 562.48 g/mol, XLogP of 7.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17315686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).