4-(4-tert-butylphenyl)sulfanyl-2-(5-chloro-2-methoxyphenyl)-5-methyl-1H-imidazole

C21H23ClN2OS — CID 130472433

IUPAC4-(4-tert-butylphenyl)sulfanyl-2-(5-chloro-2-methoxyphenyl)-5-methyl-1H-imidazole
SMILESCOc1ccc(Cl)cc1-c1nc(Sc2ccc(C(C)(C)C)cc2)c(C)[nH]1
InChIInChI=1S/C21H23ClN2OS/c1-13-20(26-16-9-6-14(7-10-16)21(2,3)4)24-19(23-13)17-12-15(22)8-11-18(17)25-5/h6-12H,1-5H3,(H,23,24)
InChIKeyZCPUIZQXTZGNIT-UHFFFAOYSA-N
MW386.95 g/mol
LogP6.50
Rot. Bonds4

About 4-(4-tert-butylphenyl)sulfanyl-2-(5-chloro-2-methoxyphenyl)-5-methyl-1H-imidazole

4-(4-tert-butylphenyl)sulfanyl-2-(5-chloro-2-methoxyphenyl)-5-methyl-1H-imidazole (PubChem CID 130472433) has the molecular formula C21H23ClN2OS and a molecular weight of 386.95 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfanyl-2-(5-chloro-2-methoxyphenyl)-5-methyl-1H-imidazole.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfanyl-2-(5-chloro-2-methoxyphenyl)-5-methyl-1H-imidazole
PubChem CID130472433
Molecular FormulaC21H23ClN2OS
Molecular Weight386.95 g/mol
Exact Mass386.12
IUPAC Name4-(4-tert-butylphenyl)sulfanyl-2-(5-chloro-2-methoxyphenyl)-5-methyl-1H-imidazole
SMILESCOc1ccc(Cl)cc1-c1nc(Sc2ccc(C(C)(C)C)cc2)c(C)[nH]1
InChIInChI=1S/C21H23ClN2OS/c1-13-20(26-16-9-6-14(7-10-16)21(2,3)4)24-19(23-13)17-12-15(22)8-11-18(17)25-5/h6-12H,1-5H3,(H,23,24)
InChIKeyZCPUIZQXTZGNIT-UHFFFAOYSA-N
XLogP6.50
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.95
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfanyl-2-(5-chloro-2-methoxyphenyl)-5-methyl-1H-imidazole?
The IUPAC name of 4-(4-tert-butylphenyl)sulfanyl-2-(5-chloro-2-methoxyphenyl)-5-methyl-1H-imidazole (CID 130472433) is 4-(4-tert-butylphenyl)sulfanyl-2-(5-chloro-2-methoxyphenyl)-5-methyl-1H-imidazole.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfanyl-2-(5-chloro-2-methoxyphenyl)-5-methyl-1H-imidazole?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfanyl-2-(5-chloro-2-methoxyphenyl)-5-methyl-1H-imidazole is COc1ccc(Cl)cc1-c1nc(Sc2ccc(C(C)(C)C)cc2)c(C)[nH]1.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfanyl-2-(5-chloro-2-methoxyphenyl)-5-methyl-1H-imidazole?
The InChIKey is ZCPUIZQXTZGNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2OS/c1-13-20(26-16-9-6-14(7-10-16)21(2,3)4)24-19(23-13)17-12-15(22)8-11-18(17)25-5/h6-12H,1-5H3,(H,23,24).
What are the key properties of 4-(4-tert-butylphenyl)sulfanyl-2-(5-chloro-2-methoxyphenyl)-5-methyl-1H-imidazole?
4-(4-tert-butylphenyl)sulfanyl-2-(5-chloro-2-methoxyphenyl)-5-methyl-1H-imidazole has a molecular weight of 386.95 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfanyl-2-(5-chloro-2-methoxyphenyl)-5-methyl-1H-imidazole is sourced from PubChem (CID 130472433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).