2-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid

C18H13ClF2N2O2S — CID 71137023

IUPAC2-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
SMILESCc1ccc(F)c(CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C18H13ClF2N2O2S/c1-10-2-7-14(21)13(16(10)19)9-26-18-22-8-15(17(24)25)23(18)12-5-3-11(20)4-6-12/h2-8H,9H2,1H3,(H,24,25)
InChIKeyVWDDBHYIYBDREO-UHFFFAOYSA-N
MW394.83 g/mol
LogP5.10
Rot. Bonds5

About 2-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid

2-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid (PubChem CID 71137023) has the molecular formula C18H13ClF2N2O2S and a molecular weight of 394.83 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
PubChem CID71137023
Molecular FormulaC18H13ClF2N2O2S
Molecular Weight394.83 g/mol
Exact Mass394.04
IUPAC Name2-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
SMILESCc1ccc(F)c(CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C18H13ClF2N2O2S/c1-10-2-7-14(21)13(16(10)19)9-26-18-22-8-15(17(24)25)23(18)12-5-3-11(20)4-6-12/h2-8H,9H2,1H3,(H,24,25)
InChIKeyVWDDBHYIYBDREO-UHFFFAOYSA-N
XLogP5.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.83
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-{[(2-Chloro-6-fluorophenyl)methyl]sulfanyl}-1-[(4-fluorophenyl)methyl]-1H-imidazol-5-YL)methanol
CID 22576368
1-(3,5-Difluorobenzyl)-2-methylmercaptoimidazole-5-carboxylic acid
CID 14769734
3-methyl-2-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methylsulfanyl]imidazole-4-carboxylic acid
CID 24821496
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
2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-3-phenylimidazole-4-carboxylic acid
CID 45421919
1-(4-chloro-phenyl)-2-{[(4-fluoro-phenyl)-methyl-amino]-methyl}-1H-imidazole-4-carboxylic acid
CID 58951575

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
The IUPAC name of 2-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid (CID 71137023) is 2-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid is Cc1ccc(F)c(CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)c1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
The InChIKey is VWDDBHYIYBDREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N2O2S/c1-10-2-7-14(21)13(16(10)19)9-26-18-22-8-15(17(24)25)23(18)12-5-3-11(20)4-6-12/h2-8H,9H2,1H3,(H,24,25).
What are the key properties of 2-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
2-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid has a molecular weight of 394.83 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 71137023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).