2-[2-(3-chloro-4-fluorophenyl)ethylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid

C18H13ClF2N2O2S — CID 71137042

IUPAC2-[2-(3-chloro-4-fluorophenyl)ethylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(SCCc2ccc(F)c(Cl)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C18H13ClF2N2O2S/c19-14-9-11(1-6-15(14)21)7-8-26-18-22-10-16(17(24)25)23(18)13-4-2-12(20)3-5-13/h1-6,9-10H,7-8H2,(H,24,25)
InChIKeyGHMHSVKQILAMFM-UHFFFAOYSA-N
MW394.83 g/mol
LogP4.84
Rot. Bonds6

About 2-[2-(3-chloro-4-fluorophenyl)ethylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid

2-[2-(3-chloro-4-fluorophenyl)ethylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid (PubChem CID 71137042) has the molecular formula C18H13ClF2N2O2S and a molecular weight of 394.83 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-fluorophenyl)ethylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-chloro-4-fluorophenyl)ethylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
PubChem CID71137042
Molecular FormulaC18H13ClF2N2O2S
Molecular Weight394.83 g/mol
Exact Mass394.04
IUPAC Name2-[2-(3-chloro-4-fluorophenyl)ethylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(SCCc2ccc(F)c(Cl)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C18H13ClF2N2O2S/c19-14-9-11(1-6-15(14)21)7-8-26-18-22-10-16(17(24)25)23(18)13-4-2-12(20)3-5-13/h1-6,9-10H,7-8H2,(H,24,25)
InChIKeyGHMHSVKQILAMFM-UHFFFAOYSA-N
XLogP4.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-((3-Chloro-5-(trifluoromethyl)-2-pyridinyl)sulfanyl)-1-methyl-1H-imidazole-5-carboxylic acid
CID 4358480
2-(4-chlorophenyl)-1-[4-(methylsulfonyl)phenyl]-1H-imidazole-4-carboxylic acid
CID 11793960
(2-{[(2-Chloro-6-fluorophenyl)methyl]sulfanyl}-1-[(4-fluorophenyl)methyl]-1H-imidazol-5-YL)methanol
CID 22576368
(2-{[(3-Chlorophenyl)methyl]sulfanyl}-1-[(4-fluorophenyl)methyl]-1H-imidazol-5-YL)methanol
CID 22576372
1-(3,5-Difluorobenzyl)-2-methylmercaptoimidazole-5-carboxylic acid
CID 14769734
2-((2-chloro-6-fluorobenzyl)thio)-1-(4-fluorophenyl)-1H-imidazole-5-carboxylic acid
CID 45287358
2-[(2-Chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
CID 45287360
3-(4-Fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid
CID 45287363
3-(4-Fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid
CID 45287399
3-(4-Fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid
CID 45287409
2-[(2-Cyanophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
CID 45287414
3-(4-Fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid
CID 45322029

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)ethylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
The IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)ethylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid (CID 71137042) is 2-[2-(3-chloro-4-fluorophenyl)ethylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(3-chloro-4-fluorophenyl)ethylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(3-chloro-4-fluorophenyl)ethylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid is O=C(O)c1cnc(SCCc2ccc(F)c(Cl)c2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[2-(3-chloro-4-fluorophenyl)ethylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
The InChIKey is GHMHSVKQILAMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N2O2S/c19-14-9-11(1-6-15(14)21)7-8-26-18-22-10-16(17(24)25)23(18)13-4-2-12(20)3-5-13/h1-6,9-10H,7-8H2,(H,24,25).
What are the key properties of 2-[2-(3-chloro-4-fluorophenyl)ethylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
2-[2-(3-chloro-4-fluorophenyl)ethylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid has a molecular weight of 394.83 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-fluorophenyl)ethylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 71137042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).