3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide

C26H20Cl2N6O2S2 — CID 5114810

About 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide (PubChem CID 5114810) has the molecular formula C26H20Cl2N6O2S2 and a molecular weight of 583.53 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide
• PubChem CID: 5114810
• Molecular Formula: C26H20Cl2N6O2S2
• Molecular Weight: 583.53 g/mol
• Exact Mass: 582.05
• IUPAC Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide
• SMILES: CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)C=Cc4ccc(-c5cccc(Cl)c5Cl)o4)c3)nn12
• InChI: InChI=1S/C26H20Cl2N6O2S2/c1-3-21-31-32-26-34(21)33-24(38-26)15-8-7-14(2)19(13-15)29-25(37)30-22(35)12-10-16-9-11-20(36-16)17-5-4-6-18(27)23(17)28/h4-13H,3H2,1-2H3,(H2,29,30,35,37)
• InChIKey: DPZIJSRFLNFIAU-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 97.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.53
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide?

The IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide (CID 5114810) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide.

What is the SMILES notation for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide?

The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide is CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)C=Cc4ccc(-c5cccc(Cl)c5Cl)o4)c3)nn12.

What is the InChIKey of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide?

The InChIKey is DPZIJSRFLNFIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N6O2S2/c1-3-21-31-32-26-34(21)33-24(38-26)15-8-7-14(2)19(13-15)29-25(37)30-22(35)12-10-16-9-11-20(36-16)17-5-4-6-18(27)23(17)28/h4-13H,3H2,1-2H3,(H2,29,30,35,37).

What are the key properties of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide?

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide has a molecular weight of 583.53 g/mol, XLogP of 6.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 5114810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).