2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole

C27H19BrCl2N4S — CID 59786196

About 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole

2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole (PubChem CID 59786196) has the molecular formula C27H19BrCl2N4S and a molecular weight of 582.35 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole
• PubChem CID: 59786196
• Molecular Formula: C27H19BrCl2N4S
• Molecular Weight: 582.35 g/mol
• Exact Mass: 579.99
• IUPAC Name: 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole
• SMILES: Cc1c(-c2nnc(C3(c4ccc(Cl)cc4)CC3)s2)nc(-c2ccccc2Cl)n1-c1ccc(Br)cc1
• InChI: InChI=1S/C27H19BrCl2N4S/c1-16-23(25-32-33-26(35-25)27(14-15-27)17-6-10-19(29)11-7-17)31-24(21-4-2-3-5-22(21)30)34(16)20-12-8-18(28)9-13-20/h2-13H,14-15H2,1H3
• InChIKey: XUAQGYCBUDNAAG-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.35
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole?

The IUPAC name of 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole (CID 59786196) is 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole.

What is the SMILES notation for 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole?

The canonical SMILES for 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole is Cc1c(-c2nnc(C3(c4ccc(Cl)cc4)CC3)s2)nc(-c2ccccc2Cl)n1-c1ccc(Br)cc1.

What is the InChIKey of 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole?

The InChIKey is XUAQGYCBUDNAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrCl2N4S/c1-16-23(25-32-33-26(35-25)27(14-15-27)17-6-10-19(29)11-7-17)31-24(21-4-2-3-5-22(21)30)34(16)20-12-8-18(28)9-13-20/h2-13H,14-15H2,1H3.

What are the key properties of 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole?

2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole has a molecular weight of 582.35 g/mol, XLogP of 8.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazole is sourced from PubChem (CID 59786196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).