2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-phenylimidazole-4-carboxylic acid

C17H12ClFN2O2S — CID 45421919

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-phenylimidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(SCc2c(F)cccc2Cl)n1-c1ccccc1
InChIInChI=1S/C17H12ClFN2O2S/c18-13-7-4-8-14(19)12(13)10-24-17-20-9-15(16(22)23)21(17)11-5-2-1-3-6-11/h1-9H,10H2,(H,22,23)
InChIKeyATGSKDWYLGWNBS-UHFFFAOYSA-N
MW362.81 g/mol
LogP4.66
Rot. Bonds5

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-phenylimidazole-4-carboxylic acid

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-phenylimidazole-4-carboxylic acid (PubChem CID 45421919) has the molecular formula C17H12ClFN2O2S and a molecular weight of 362.81 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-phenylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-phenylimidazole-4-carboxylic acid
PubChem CID45421919
Molecular FormulaC17H12ClFN2O2S
Molecular Weight362.81 g/mol
Exact Mass362.03
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-phenylimidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(SCc2c(F)cccc2Cl)n1-c1ccccc1
InChIInChI=1S/C17H12ClFN2O2S/c18-13-7-4-8-14(19)12(13)10-24-17-20-9-15(16(22)23)21(17)11-5-2-1-3-6-11/h1-9H,10H2,(H,22,23)
InChIKeyATGSKDWYLGWNBS-UHFFFAOYSA-N
XLogP4.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-phenylimidazole-4-carboxylic acid?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-phenylimidazole-4-carboxylic acid (CID 45421919) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-phenylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-phenylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-phenylimidazole-4-carboxylic acid is O=C(O)c1cnc(SCc2c(F)cccc2Cl)n1-c1ccccc1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-phenylimidazole-4-carboxylic acid?
The InChIKey is ATGSKDWYLGWNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O2S/c18-13-7-4-8-14(19)12(13)10-24-17-20-9-15(16(22)23)21(17)11-5-2-1-3-6-11/h1-9H,10H2,(H,22,23).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-phenylimidazole-4-carboxylic acid?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-phenylimidazole-4-carboxylic acid has a molecular weight of 362.81 g/mol, XLogP of 4.66, 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-fluorophenyl)methylsulfanyl]-3-phenylimidazole-4-carboxylic acid is sourced from PubChem (CID 45421919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).