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

C22H19BrCl2N4S — CID 25003717

IUPAC2-[1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-tert-butyl-1,3,4-thiadiazole
SMILESCc1c(-c2nnc(C(C)(C)C)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H19BrCl2N4S/c1-12-18(20-27-28-21(30-20)22(2,3)4)26-19(16-10-7-14(24)11-17(16)25)29(12)15-8-5-13(23)6-9-15/h5-11H,1-4H3
InChIKeyQCQMYCRSKPXKCZ-UHFFFAOYSA-N
MW522.30 g/mol
LogP7.73
Rot. Bonds3

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

2-[1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-tert-butyl-1,3,4-thiadiazole (PubChem CID 25003717) has the molecular formula C22H19BrCl2N4S and a molecular weight of 522.30 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-tert-butyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-tert-butyl-1,3,4-thiadiazole
PubChem CID25003717
Molecular FormulaC22H19BrCl2N4S
Molecular Weight522.30 g/mol
Exact Mass519.99
IUPAC Name2-[1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-tert-butyl-1,3,4-thiadiazole
SMILESCc1c(-c2nnc(C(C)(C)C)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H19BrCl2N4S/c1-12-18(20-27-28-21(30-20)22(2,3)4)26-19(16-10-7-14(24)11-17(16)25)29(12)15-8-5-13(23)6-9-15/h5-11H,1-4H3
InChIKeyQCQMYCRSKPXKCZ-UHFFFAOYSA-N
XLogP7.73
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.30
LogP ≤ 57.73
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-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-tert-butyl-1,3,4-thiadiazole?
The IUPAC name of 2-[1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-tert-butyl-1,3,4-thiadiazole (CID 25003717) is 2-[1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-tert-butyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-tert-butyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-tert-butyl-1,3,4-thiadiazole is Cc1c(-c2nnc(C(C)(C)C)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-tert-butyl-1,3,4-thiadiazole?
The InChIKey is QCQMYCRSKPXKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrCl2N4S/c1-12-18(20-27-28-21(30-20)22(2,3)4)26-19(16-10-7-14(24)11-17(16)25)29(12)15-8-5-13(23)6-9-15/h5-11H,1-4H3.
What are the key properties of 2-[1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-tert-butyl-1,3,4-thiadiazole?
2-[1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-tert-butyl-1,3,4-thiadiazole has a molecular weight of 522.30 g/mol, XLogP of 7.73, 3 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-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-tert-butyl-1,3,4-thiadiazole is sourced from PubChem (CID 25003717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).