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

C23H17BrClF3N4S — CID 59786154

IUPAC2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-ethylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
SMILESCCc1c(-c2nnc(C3(C(F)(F)F)CC3)s2)nc(-c2ccccc2Cl)n1-c1ccc(Br)cc1
InChIInChI=1S/C23H17BrClF3N4S/c1-2-17-18(20-30-31-21(33-20)22(11-12-22)23(26,27)28)29-19(15-5-3-4-6-16(15)25)32(17)14-9-7-13(24)8-10-14/h3-10H,2,11-12H2,1H3
InChIKeyXFFVSMLDSZXIHG-UHFFFAOYSA-N
MW553.84 g/mol
LogP7.63
Rot. Bonds5

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

2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-ethylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole (PubChem CID 59786154) has the molecular formula C23H17BrClF3N4S and a molecular weight of 553.84 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-ethylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-ethylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
PubChem CID59786154
Molecular FormulaC23H17BrClF3N4S
Molecular Weight553.84 g/mol
Exact Mass552.00
IUPAC Name2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-ethylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole
SMILESCCc1c(-c2nnc(C3(C(F)(F)F)CC3)s2)nc(-c2ccccc2Cl)n1-c1ccc(Br)cc1
InChIInChI=1S/C23H17BrClF3N4S/c1-2-17-18(20-30-31-21(33-20)22(11-12-22)23(26,27)28)29-19(15-5-3-4-6-16(15)25)32(17)14-9-7-13(24)8-10-14/h3-10H,2,11-12H2,1H3
InChIKeyXFFVSMLDSZXIHG-UHFFFAOYSA-N
XLogP7.63
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.84
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-ethylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-ethylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole (CID 59786154) is 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-ethylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-ethylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-ethylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole is CCc1c(-c2nnc(C3(C(F)(F)F)CC3)s2)nc(-c2ccccc2Cl)n1-c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-ethylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole?
The InChIKey is XFFVSMLDSZXIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClF3N4S/c1-2-17-18(20-30-31-21(33-20)22(11-12-22)23(26,27)28)29-19(15-5-3-4-6-16(15)25)32(17)14-9-7-13(24)8-10-14/h3-10H,2,11-12H2,1H3.
What are the key properties of 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-ethylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole?
2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-ethylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole has a molecular weight of 553.84 g/mol, XLogP of 7.63, 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-ethylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazole is sourced from PubChem (CID 59786154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).