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

C37H34Cl2N4O4S — CID 91310530

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

5-[3-[2-[[4-[3-(cyclohexylmethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 91310530) has the molecular formula C37H34Cl2N4O4S and a molecular weight of 701.68 g/mol. Its IUPAC name is 5-[3-[2-[[4-[3-(cyclohexylmethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

• Compound Name: 5-[3-[2-[[4-[3-(cyclohexylmethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
• PubChem CID: 91310530
• Molecular Formula: C37H34Cl2N4O4S
• Molecular Weight: 701.68 g/mol
• Exact Mass: 700.17
• IUPAC Name: 5-[3-[2-[[4-[3-(cyclohexylmethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
• SMILES: O=S1(=O)NC(O)=CN1c1cccc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3cccc(OCC4CCCCC4)c3)cc2)c1
• InChI: InChI=1S/C37H34Cl2N4O4S/c38-29-16-17-33(34(39)20-29)35-22-42(30-9-5-10-31(21-30)43-23-37(44)41-48(43,45)46)36(40-35)18-25-12-14-27(15-13-25)28-8-4-11-32(19-28)47-24-26-6-2-1-3-7-26/h4-5,8-17,19-23,26,41,44H,1-3,6-7,18,24H2
• InChIKey: DHRKLGUJZXLFMV-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.68
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[3-[2-[[4-[3-(cyclohexylmethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 91310530) is 5-[3-[2-[[4-[3-(cyclohexylmethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

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

The canonical SMILES for 5-[3-[2-[[4-[3-(cyclohexylmethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is O=S1(=O)NC(O)=CN1c1cccc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3cccc(OCC4CCCCC4)c3)cc2)c1.

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

The InChIKey is DHRKLGUJZXLFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34Cl2N4O4S/c38-29-16-17-33(34(39)20-29)35-22-42(30-9-5-10-31(21-30)43-23-37(44)41-48(43,45)46)36(40-35)18-25-12-14-27(15-13-25)28-8-4-11-32(19-28)47-24-26-6-2-1-3-7-26/h4-5,8-17,19-23,26,41,44H,1-3,6-7,18,24H2.

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

5-[3-[2-[[4-[3-(cyclohexylmethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 701.68 g/mol, XLogP of 9.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[[4-[3-(cyclohexylmethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 91310530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).