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

C36H33ClN4O3S — CID 123339412

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

5-[4-[4-(4-chlorophenyl)-2-[[4-(4-cyclohexylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 123339412) has the molecular formula C36H33ClN4O3S and a molecular weight of 637.21 g/mol. Its IUPAC name is 5-[4-[4-(4-chlorophenyl)-2-[[4-(4-cyclohexylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

• Compound Name: 5-[4-[4-(4-chlorophenyl)-2-[[4-(4-cyclohexylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
• PubChem CID: 123339412
• Molecular Formula: C36H33ClN4O3S
• Molecular Weight: 637.21 g/mol
• Exact Mass: 636.20
• IUPAC Name: 5-[4-[4-(4-chlorophenyl)-2-[[4-(4-cyclohexylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
• SMILES: O=S1(=O)NC(O)=CN1c1ccc(-n2cc(-c3ccc(Cl)cc3)nc2Cc2ccc(-c3ccc(C4CCCCC4)cc3)cc2)cc1
• InChI: InChI=1S/C36H33ClN4O3S/c37-31-16-14-30(15-17-31)34-23-40(32-18-20-33(21-19-32)41-24-36(42)39-45(41,43)44)35(38-34)22-25-6-8-27(9-7-25)29-12-10-28(11-13-29)26-4-2-1-3-5-26/h6-21,23-24,26,39,42H,1-5,22H2
• InChIKey: UAQMTQMVDMDDJE-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.21
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-(4-chlorophenyl)-2-[[4-(4-cyclohexylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 123339412) is 5-[4-[4-(4-chlorophenyl)-2-[[4-(4-cyclohexylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

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

The canonical SMILES for 5-[4-[4-(4-chlorophenyl)-2-[[4-(4-cyclohexylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is O=S1(=O)NC(O)=CN1c1ccc(-n2cc(-c3ccc(Cl)cc3)nc2Cc2ccc(-c3ccc(C4CCCCC4)cc3)cc2)cc1.

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

The InChIKey is UAQMTQMVDMDDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClN4O3S/c37-31-16-14-30(15-17-31)34-23-40(32-18-20-33(21-19-32)41-24-36(42)39-45(41,43)44)35(38-34)22-25-6-8-27(9-7-25)29-12-10-28(11-13-29)26-4-2-1-3-5-26/h6-21,23-24,26,39,42H,1-5,22H2.

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

5-[4-[4-(4-chlorophenyl)-2-[[4-(4-cyclohexylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 637.21 g/mol, XLogP of 8.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(4-chlorophenyl)-2-[[4-(4-cyclohexylphenyl)phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 123339412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).