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

C21H17Cl3N4S — CID 44570184

IUPAC2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCc1c(-c2nnc(C(C)C)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H17Cl3N4S/c1-11(2)20-26-27-21(29-20)18-12(3)28(15-7-4-13(22)5-8-15)19(25-18)16-9-6-14(23)10-17(16)24/h4-11H,1-3H3
InChIKeyXPHPOWANDNIGEE-UHFFFAOYSA-N
MW463.82 g/mol
LogP7.45
Rot. Bonds4

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

2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-propan-2-yl-1,3,4-thiadiazole (PubChem CID 44570184) has the molecular formula C21H17Cl3N4S and a molecular weight of 463.82 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-propan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-propan-2-yl-1,3,4-thiadiazole
PubChem CID44570184
Molecular FormulaC21H17Cl3N4S
Molecular Weight463.82 g/mol
Exact Mass462.02
IUPAC Name2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCc1c(-c2nnc(C(C)C)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H17Cl3N4S/c1-11(2)20-26-27-21(29-20)18-12(3)28(15-7-4-13(22)5-8-15)19(25-18)16-9-6-14(23)10-17(16)24/h4-11H,1-3H3
InChIKeyXPHPOWANDNIGEE-UHFFFAOYSA-N
XLogP7.45
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.82
LogP ≤ 57.45
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-propan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-propan-2-yl-1,3,4-thiadiazole (CID 44570184) is 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-propan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-propan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-propan-2-yl-1,3,4-thiadiazole is Cc1c(-c2nnc(C(C)C)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is XPHPOWANDNIGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N4S/c1-11(2)20-26-27-21(29-20)18-12(3)28(15-7-4-13(22)5-8-15)19(25-18)16-9-6-14(23)10-17(16)24/h4-11H,1-3H3.
What are the key properties of 2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-propan-2-yl-1,3,4-thiadiazole?
2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-5-propan-2-yl-1,3,4-thiadiazole has a molecular weight of 463.82 g/mol, XLogP of 7.45, 4 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-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 44570184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).