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

C36H32Cl2N4O4S — CID 90816506

About 5-[4-[2-[[4-[3-(cyclopentylmethoxy)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-[3-(cyclopentylmethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 90816506) has the molecular formula C36H32Cl2N4O4S and a molecular weight of 687.65 g/mol. Its IUPAC name is 5-[4-[2-[[4-[3-(cyclopentylmethoxy)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-[3-(cyclopentylmethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
• PubChem CID: 90816506
• Molecular Formula: C36H32Cl2N4O4S
• Molecular Weight: 687.65 g/mol
• Exact Mass: 686.15
• IUPAC Name: 5-[4-[2-[[4-[3-(cyclopentylmethoxy)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(-c3cccc(OCC4CCCC4)c3)cc2)cc1
• InChI: InChI=1S/C36H32Cl2N4O4S/c37-28-12-17-32(33(38)20-28)34-21-41(29-13-15-30(16-14-29)42-22-36(43)40-47(42,44)45)35(39-34)18-24-8-10-26(11-9-24)27-6-3-7-31(19-27)46-23-25-4-1-2-5-25/h3,6-17,19-22,25,40,43H,1-2,4-5,18,23H2
• InChIKey: JJDKTDPVTVYCNY-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.65
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[[4-[3-(cyclopentylmethoxy)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-[3-(cyclopentylmethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 90816506) is 5-[4-[2-[[4-[3-(cyclopentylmethoxy)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-[3-(cyclopentylmethoxy)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-[3-(cyclopentylmethoxy)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(-c3cccc(OCC4CCCC4)c3)cc2)cc1.

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

The InChIKey is JJDKTDPVTVYCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Cl2N4O4S/c37-28-12-17-32(33(38)20-28)34-21-41(29-13-15-30(16-14-29)42-22-36(43)40-47(42,44)45)35(39-34)18-24-8-10-26(11-9-24)27-6-3-7-31(19-27)46-23-25-4-1-2-5-25/h3,6-17,19-22,25,40,43H,1-2,4-5,18,23H2.

What are the key properties of 5-[4-[2-[[4-[3-(cyclopentylmethoxy)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-[3-(cyclopentylmethoxy)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 687.65 g/mol, XLogP of 8.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[[4-[3-(cyclopentylmethoxy)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 90816506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).