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

C24H18Cl2N6O2S2 — CID 17314331

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

5-(2,5-dichlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17314331) has the molecular formula C24H18Cl2N6O2S2 and a molecular weight of 557.49 g/mol. Its IUPAC name is 5-(2,5-dichlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2,5-dichlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 17314331
• Molecular Formula: C24H18Cl2N6O2S2
• Molecular Weight: 557.49 g/mol
• Exact Mass: 556.03
• IUPAC Name: 5-(2,5-dichlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
• SMILES: CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)c(C)c3)nn12
• InChI: InChI=1S/C24H18Cl2N6O2S2/c1-3-20-29-30-24-32(20)31-22(36-24)13-4-7-17(12(2)10-13)27-23(35)28-21(33)19-9-8-18(34-19)15-11-14(25)5-6-16(15)26/h4-11H,3H2,1-2H3,(H2,27,28,33,35)
• InChIKey: CLNKAGHEFKXGSR-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 97.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.49
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(2,5-dichlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide (CID 17314331) is 5-(2,5-dichlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(2,5-dichlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide is CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)c(C)c3)nn12.

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

The InChIKey is CLNKAGHEFKXGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N6O2S2/c1-3-20-29-30-24-32(20)31-22(36-24)13-4-7-17(12(2)10-13)27-23(35)28-21(33)19-9-8-18(34-19)15-11-14(25)5-6-16(15)26/h4-11H,3H2,1-2H3,(H2,27,28,33,35).

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

5-(2,5-dichlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 557.49 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,5-dichlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17314331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).