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

C38H36Cl2N4O4S — CID 91309707

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

5-[4-[2-[[4-[4-(2-cyclohexylethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 91309707) has the molecular formula C38H36Cl2N4O4S and a molecular weight of 715.70 g/mol. Its IUPAC name is 5-[4-[2-[[4-[4-(2-cyclohexylethoxy)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-[4-[2-[[4-[4-(2-cyclohexylethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
• PubChem CID: 91309707
• Molecular Formula: C38H36Cl2N4O4S
• Molecular Weight: 715.70 g/mol
• Exact Mass: 714.18
• IUPAC Name: 5-[4-[2-[[4-[4-(2-cyclohexylethoxy)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)=CN1c1ccc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(OCCC4CCCCC4)cc3)cc2)cc1
• InChI: InChI=1S/C38H36Cl2N4O4S/c39-30-12-19-34(35(40)23-30)36-24-43(31-13-15-32(16-14-31)44-25-38(45)42-49(44,46)47)37(41-36)22-27-6-8-28(9-7-27)29-10-17-33(18-11-29)48-21-20-26-4-2-1-3-5-26/h6-19,23-26,42,45H,1-5,20-22H2
• InChIKey: XTIDQXQZBKLKCQ-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.70
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[[4-[4-(2-cyclohexylethoxy)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-[4-[2-[[4-[4-(2-cyclohexylethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 91309707) is 5-[4-[2-[[4-[4-(2-cyclohexylethoxy)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-[4-[2-[[4-[4-(2-cyclohexylethoxy)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-[4-[2-[[4-[4-(2-cyclohexylethoxy)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)=CN1c1ccc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(OCCC4CCCCC4)cc3)cc2)cc1.

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

The InChIKey is XTIDQXQZBKLKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36Cl2N4O4S/c39-30-12-19-34(35(40)23-30)36-24-43(31-13-15-32(16-14-31)44-25-38(45)42-49(44,46)47)37(41-36)22-27-6-8-28(9-7-27)29-10-17-33(18-11-29)48-21-20-26-4-2-1-3-5-26/h6-19,23-26,42,45H,1-5,20-22H2.

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

5-[4-[2-[[4-[4-(2-cyclohexylethoxy)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 715.70 g/mol, XLogP of 9.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[[4-[4-(2-cyclohexylethoxy)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 91309707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).