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

C23H21Cl3N4S — CID 44570227

IUPAC2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-pentan-3-yl-1,3,4-thiadiazole
SMILESCCC(CC)c1nnc(-c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(Cl)cc3)c2C)s1
InChIInChI=1S/C23H21Cl3N4S/c1-4-14(5-2)22-28-29-23(31-22)20-13(3)30(17-9-6-15(24)7-10-17)21(27-20)18-11-8-16(25)12-19(18)26/h6-12,14H,4-5H2,1-3H3
InChIKeyCMEHJVWOZNGEMX-UHFFFAOYSA-N
MW491.88 g/mol
LogP8.23
Rot. Bonds6

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

2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-pentan-3-yl-1,3,4-thiadiazole (PubChem CID 44570227) has the molecular formula C23H21Cl3N4S and a molecular weight of 491.88 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-pentan-3-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-pentan-3-yl-1,3,4-thiadiazole
PubChem CID44570227
Molecular FormulaC23H21Cl3N4S
Molecular Weight491.88 g/mol
Exact Mass490.06
IUPAC Name2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-pentan-3-yl-1,3,4-thiadiazole
SMILESCCC(CC)c1nnc(-c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(Cl)cc3)c2C)s1
InChIInChI=1S/C23H21Cl3N4S/c1-4-14(5-2)22-28-29-23(31-22)20-13(3)30(17-9-6-15(24)7-10-17)21(27-20)18-11-8-16(25)12-19(18)26/h6-12,14H,4-5H2,1-3H3
InChIKeyCMEHJVWOZNGEMX-UHFFFAOYSA-N
XLogP8.23
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.88
LogP ≤ 58.23
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-pentan-3-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-pentan-3-yl-1,3,4-thiadiazole (CID 44570227) is 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-pentan-3-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-pentan-3-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-pentan-3-yl-1,3,4-thiadiazole is CCC(CC)c1nnc(-c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(Cl)cc3)c2C)s1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-pentan-3-yl-1,3,4-thiadiazole?
The InChIKey is CMEHJVWOZNGEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N4S/c1-4-14(5-2)22-28-29-23(31-22)20-13(3)30(17-9-6-15(24)7-10-17)21(27-20)18-11-8-16(25)12-19(18)26/h6-12,14H,4-5H2,1-3H3.
What are the key properties of 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-pentan-3-yl-1,3,4-thiadiazole?
2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-pentan-3-yl-1,3,4-thiadiazole has a molecular weight of 491.88 g/mol, XLogP of 8.23, 6 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-pentan-3-yl-1,3,4-thiadiazole is sourced from PubChem (CID 44570227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).