5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C36H34Cl2N4O3S — CID 91449342

About 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 91449342) has the molecular formula C36H34Cl2N4O3S and a molecular weight of 673.67 g/mol. Its IUPAC name is 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

• Compound Name: 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
• PubChem CID: 91449342
• Molecular Formula: C36H34Cl2N4O3S
• Molecular Weight: 673.67 g/mol
• Exact Mass: 672.17
• IUPAC Name: 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
• SMILES: CC(C)CCCc1ccc(-c2ccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3-c3cccc(N4C=C(O)NS4(=O)=O)c3)cc2)cc1
• InChI: InChI=1S/C36H34Cl2N4O3S/c1-24(2)5-3-6-25-9-13-27(14-10-25)28-15-11-26(12-16-28)19-35-39-34(32-18-17-29(37)20-33(32)38)22-41(35)30-7-4-8-31(21-30)42-23-36(43)40-46(42,44)45/h4,7-18,20-24,40,43H,3,5-6,19H2,1-2H3
• InChIKey: ATDPXKXTYIEAGI-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.67
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?

The IUPAC name of 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 91449342) is 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

What is the SMILES notation for 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?

The canonical SMILES for 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is CC(C)CCCc1ccc(-c2ccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3-c3cccc(N4C=C(O)NS4(=O)=O)c3)cc2)cc1.

What is the InChIKey of 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?

The InChIKey is ATDPXKXTYIEAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34Cl2N4O3S/c1-24(2)5-3-6-25-9-13-27(14-10-25)28-15-11-26(12-16-28)19-35-39-34(32-18-17-29(37)20-33(32)38)22-41(35)30-7-4-8-31(21-30)42-23-36(43)40-46(42,44)45/h4,7-18,20-24,40,43H,3,5-6,19H2,1-2H3.

What are the key properties of 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?

5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 673.67 g/mol, XLogP of 9.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-methylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 91449342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).