2-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid

C17H10ClF3N2O2S — CID 71137020

IUPAC2-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(SCc2cc(F)c(F)cc2Cl)n1-c1ccc(F)cc1
InChIInChI=1S/C17H10ClF3N2O2S/c18-12-6-14(21)13(20)5-9(12)8-26-17-22-7-15(16(24)25)23(17)11-3-1-10(19)2-4-11/h1-7H,8H2,(H,24,25)
InChIKeyGQKBAFNEIATRSJ-UHFFFAOYSA-N
MW398.79 g/mol
LogP4.93
Rot. Bonds5

About 2-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid

2-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid (PubChem CID 71137020) has the molecular formula C17H10ClF3N2O2S and a molecular weight of 398.79 g/mol. Its IUPAC name is 2-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
PubChem CID71137020
Molecular FormulaC17H10ClF3N2O2S
Molecular Weight398.79 g/mol
Exact Mass398.01
IUPAC Name2-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(SCc2cc(F)c(F)cc2Cl)n1-c1ccc(F)cc1
InChIInChI=1S/C17H10ClF3N2O2S/c18-12-6-14(21)13(20)5-9(12)8-26-17-22-7-15(16(24)25)23(17)11-3-1-10(19)2-4-11/h1-7H,8H2,(H,24,25)
InChIKeyGQKBAFNEIATRSJ-UHFFFAOYSA-N
XLogP4.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.79
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazole-5-carboxylic acid
CID 2113884
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-[[3-[(2-Chlorophenyl)methyl]-2-propylsulfanylimidazole-4-carbonyl]amino]acetic acid
CID 19743674
(2-{[(2-Chloro-6-fluorophenyl)methyl]sulfanyl}-1-[(4-methylphenyl)methyl]-1H-imidazol-5-YL)methanol
CID 22576220
(1-Benzyl-2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-1H-imidazol-5-YL)methanol
CID 22576297
(2-{[(4-Chlorophenyl)methyl]sulfanyl}-1-[(4-fluorophenyl)methyl]-1H-imidazol-5-YL)methanol
CID 22576367
(2-{[(2-Chloro-6-fluorophenyl)methyl]sulfanyl}-1-[(4-fluorophenyl)methyl]-1H-imidazol-5-YL)methanol
CID 22576368
(2-{[(2-Chlorophenyl)methyl]sulfanyl}-1-[(4-fluorophenyl)methyl]-1H-imidazol-5-YL)methanol
CID 22576369
(2-{[(3-Chlorophenyl)methyl]sulfanyl}-1-[(4-fluorophenyl)methyl]-1H-imidazol-5-YL)methanol
CID 22576372
N-benzyl-2-(2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-5-(hydroxymethyl)-1H-imidazol-1-yl)acetamide
CID 27558417
1-(3,5-Difluorobenzyl)-2-methylmercaptoimidazole-5-carboxylic acid
CID 14769734

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
The IUPAC name of 2-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid (CID 71137020) is 2-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid is O=C(O)c1cnc(SCc2cc(F)c(F)cc2Cl)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
The InChIKey is GQKBAFNEIATRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N2O2S/c18-12-6-14(21)13(20)5-9(12)8-26-17-22-7-15(16(24)25)23(17)11-3-1-10(19)2-4-11/h1-7H,8H2,(H,24,25).
What are the key properties of 2-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
2-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid has a molecular weight of 398.79 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 71137020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).