2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-cyclohexyl-1,3,4-thiadiazole

C24H21Cl3N4S — CID 44570146

IUPAC2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-cyclohexyl-1,3,4-thiadiazole
SMILESCc1c(-c2nnc(C3CCCCC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H21Cl3N4S/c1-14-21(24-30-29-23(32-24)15-5-3-2-4-6-15)28-22(19-12-9-17(26)13-20(19)27)31(14)18-10-7-16(25)8-11-18/h7-13,15H,2-6H2,1H3
InChIKeyDADBAYIBPHLBBR-UHFFFAOYSA-N
MW503.89 g/mol
LogP8.37
Rot. Bonds4

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

2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-cyclohexyl-1,3,4-thiadiazole (PubChem CID 44570146) has the molecular formula C24H21Cl3N4S and a molecular weight of 503.89 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-cyclohexyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-cyclohexyl-1,3,4-thiadiazole
PubChem CID44570146
Molecular FormulaC24H21Cl3N4S
Molecular Weight503.89 g/mol
Exact Mass502.06
IUPAC Name2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-cyclohexyl-1,3,4-thiadiazole
SMILESCc1c(-c2nnc(C3CCCCC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H21Cl3N4S/c1-14-21(24-30-29-23(32-24)15-5-3-2-4-6-15)28-22(19-12-9-17(26)13-20(19)27)31(14)18-10-7-16(25)8-11-18/h7-13,15H,2-6H2,1H3
InChIKeyDADBAYIBPHLBBR-UHFFFAOYSA-N
XLogP8.37
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.89
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-cyclohexyl-1,3,4-thiadiazole?
The IUPAC name of 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-cyclohexyl-1,3,4-thiadiazole (CID 44570146) is 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-cyclohexyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-cyclohexyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-cyclohexyl-1,3,4-thiadiazole is Cc1c(-c2nnc(C3CCCCC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-cyclohexyl-1,3,4-thiadiazole?
The InChIKey is DADBAYIBPHLBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl3N4S/c1-14-21(24-30-29-23(32-24)15-5-3-2-4-6-15)28-22(19-12-9-17(26)13-20(19)27)31(14)18-10-7-16(25)8-11-18/h7-13,15H,2-6H2,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-cyclohexyl-1,3,4-thiadiazole?
2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-cyclohexyl-1,3,4-thiadiazole has a molecular weight of 503.89 g/mol, XLogP of 8.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-cyclohexyl-1,3,4-thiadiazole is sourced from PubChem (CID 44570146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).