2-(3-chloro-4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole

C18H14ClF3N2O2S2 — CID 10694708

IUPAC2-(3-chloro-4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
SMILESCSc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C18H14ClF3N2O2S2/c1-27-15-8-3-11(9-14(15)19)17-23-16(18(20,21)22)10-24(17)12-4-6-13(7-5-12)28(2,25)26/h3-10H,1-2H3
InChIKeyGWQZLZXJGKCWTG-UHFFFAOYSA-N
MW446.90 g/mol
LogP5.34
Rot. Bonds4

About 2-(3-chloro-4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole

2-(3-chloro-4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole (PubChem CID 10694708) has the molecular formula C18H14ClF3N2O2S2 and a molecular weight of 446.90 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
PubChem CID10694708
Molecular FormulaC18H14ClF3N2O2S2
Molecular Weight446.90 g/mol
Exact Mass446.01
IUPAC Name2-(3-chloro-4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
SMILESCSc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C18H14ClF3N2O2S2/c1-27-15-8-3-11(9-14(15)19)17-23-16(18(20,21)22)10-24(17)12-4-6-13(7-5-12)28(2,25)26/h3-10H,1-2H3
InChIKeyGWQZLZXJGKCWTG-UHFFFAOYSA-N
XLogP5.34
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.90
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole?
The IUPAC name of 2-(3-chloro-4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole (CID 10694708) is 2-(3-chloro-4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole.
What is the SMILES notation for 2-(3-chloro-4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole?
The canonical SMILES for 2-(3-chloro-4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole is CSc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole?
The InChIKey is GWQZLZXJGKCWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2S2/c1-27-15-8-3-11(9-14(15)19)17-23-16(18(20,21)22)10-24(17)12-4-6-13(7-5-12)28(2,25)26/h3-10H,1-2H3.
What are the key properties of 2-(3-chloro-4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole?
2-(3-chloro-4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole has a molecular weight of 446.90 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 10694708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).