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

C22H17BrClF3N4S — CID 145465888

IUPAC2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-2,3-dihydro-1,3,4-thiadiazole
SMILESCc1c(C2NN=C(C3(C(F)(F)F)CC3)S2)nc(-c2ccccc2Cl)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H17BrClF3N4S/c1-12-17(19-29-30-20(32-19)21(10-11-21)22(25,26)27)28-18(15-4-2-3-5-16(15)24)31(12)14-8-6-13(23)7-9-14/h2-9,19,29H,10-11H2,1H3
InChIKeyZPXOWKWVSUOAIO-UHFFFAOYSA-N
MW541.82 g/mol
LogP7.25
Rot. Bonds4

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

2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-2,3-dihydro-1,3,4-thiadiazole (PubChem CID 145465888) has the molecular formula C22H17BrClF3N4S and a molecular weight of 541.82 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-2,3-dihydro-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-2,3-dihydro-1,3,4-thiadiazole
PubChem CID145465888
Molecular FormulaC22H17BrClF3N4S
Molecular Weight541.82 g/mol
Exact Mass540.00
IUPAC Name2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-2,3-dihydro-1,3,4-thiadiazole
SMILESCc1c(C2NN=C(C3(C(F)(F)F)CC3)S2)nc(-c2ccccc2Cl)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H17BrClF3N4S/c1-12-17(19-29-30-20(32-19)21(10-11-21)22(25,26)27)28-18(15-4-2-3-5-16(15)24)31(12)14-8-6-13(23)7-9-14/h2-9,19,29H,10-11H2,1H3
InChIKeyZPXOWKWVSUOAIO-UHFFFAOYSA-N
XLogP7.25
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.82
LogP ≤ 57.25
H-Bond Donors ≤ 51
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-methylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-2,3-dihydro-1,3,4-thiadiazole?
The IUPAC name of 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-2,3-dihydro-1,3,4-thiadiazole (CID 145465888) is 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-2,3-dihydro-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-2,3-dihydro-1,3,4-thiadiazole?
The canonical SMILES for 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-2,3-dihydro-1,3,4-thiadiazole is Cc1c(C2NN=C(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-methylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-2,3-dihydro-1,3,4-thiadiazole?
The InChIKey is ZPXOWKWVSUOAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClF3N4S/c1-12-17(19-29-30-20(32-19)21(10-11-21)22(25,26)27)28-18(15-4-2-3-5-16(15)24)31(12)14-8-6-13(23)7-9-14/h2-9,19,29H,10-11H2,1H3.
What are the key properties of 2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-2,3-dihydro-1,3,4-thiadiazole?
2-[1-(4-bromophenyl)-2-(2-chlorophenyl)-5-methylimidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-2,3-dihydro-1,3,4-thiadiazole has a molecular weight of 541.82 g/mol, XLogP of 7.25, 4 rotatable bonds, 1 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-(trifluoromethyl)cyclopropyl]-2,3-dihydro-1,3,4-thiadiazole is sourced from PubChem (CID 145465888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).