2-tert-butyl-5-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-ethylimidazol-4-yl]-1,3,4-thiadiazole

C23H21Cl3N4S — CID 24993400

IUPAC2-tert-butyl-5-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-ethylimidazol-4-yl]-1,3,4-thiadiazole
SMILESCCc1c(-c2nnc(C(C)(C)C)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl3N4S/c1-5-18-19(21-28-29-22(31-21)23(2,3)4)27-20(16-11-8-14(25)12-17(16)26)30(18)15-9-6-13(24)7-10-15/h6-12H,5H2,1-4H3
InChIKeyKFJLPMOFICMCAV-UHFFFAOYSA-N
MW491.88 g/mol
LogP7.88
Rot. Bonds4

About 2-tert-butyl-5-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-ethylimidazol-4-yl]-1,3,4-thiadiazole

2-tert-butyl-5-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-ethylimidazol-4-yl]-1,3,4-thiadiazole (PubChem CID 24993400) has the molecular formula C23H21Cl3N4S and a molecular weight of 491.88 g/mol. Its IUPAC name is 2-tert-butyl-5-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-ethylimidazol-4-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-ethylimidazol-4-yl]-1,3,4-thiadiazole
PubChem CID24993400
Molecular FormulaC23H21Cl3N4S
Molecular Weight491.88 g/mol
Exact Mass490.06
IUPAC Name2-tert-butyl-5-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-ethylimidazol-4-yl]-1,3,4-thiadiazole
SMILESCCc1c(-c2nnc(C(C)(C)C)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl3N4S/c1-5-18-19(21-28-29-22(31-21)23(2,3)4)27-20(16-11-8-14(25)12-17(16)26)30(18)15-9-6-13(24)7-10-15/h6-12H,5H2,1-4H3
InChIKeyKFJLPMOFICMCAV-UHFFFAOYSA-N
XLogP7.88
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.88
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-ethylimidazol-4-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-5-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-ethylimidazol-4-yl]-1,3,4-thiadiazole (CID 24993400) is 2-tert-butyl-5-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-ethylimidazol-4-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-ethylimidazol-4-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-5-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-ethylimidazol-4-yl]-1,3,4-thiadiazole is CCc1c(-c2nnc(C(C)(C)C)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-tert-butyl-5-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-ethylimidazol-4-yl]-1,3,4-thiadiazole?
The InChIKey is KFJLPMOFICMCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N4S/c1-5-18-19(21-28-29-22(31-21)23(2,3)4)27-20(16-11-8-14(25)12-17(16)26)30(18)15-9-6-13(24)7-10-15/h6-12H,5H2,1-4H3.
What are the key properties of 2-tert-butyl-5-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-ethylimidazol-4-yl]-1,3,4-thiadiazole?
2-tert-butyl-5-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-ethylimidazol-4-yl]-1,3,4-thiadiazole has a molecular weight of 491.88 g/mol, XLogP of 7.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-ethylimidazol-4-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 24993400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).