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

C17H11Cl2FN2O2S — CID 71137044

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(SCc2c(F)cccc2Cl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H11Cl2FN2O2S/c18-10-4-6-11(7-5-10)22-15(16(23)24)8-21-17(22)25-9-12-13(19)2-1-3-14(12)20/h1-8H,9H2,(H,23,24)
InChIKeySFDXOIGNKWJOBP-UHFFFAOYSA-N
MW397.26 g/mol
LogP5.31
Rot. Bonds5

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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid (PubChem CID 71137044) has the molecular formula C17H11Cl2FN2O2S and a molecular weight of 397.26 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid
PubChem CID71137044
Molecular FormulaC17H11Cl2FN2O2S
Molecular Weight397.26 g/mol
Exact Mass395.99
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(SCc2c(F)cccc2Cl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H11Cl2FN2O2S/c18-10-4-6-11(7-5-10)22-15(16(23)24)8-21-17(22)25-9-12-13(19)2-1-3-14(12)20/h1-8H,9H2,(H,23,24)
InChIKeySFDXOIGNKWJOBP-UHFFFAOYSA-N
XLogP5.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.26
LogP ≤ 55.31
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-(4-chlorophenyl)imidazole-4-carboxylic acid?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid (CID 71137044) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid is O=C(O)c1cnc(SCc2c(F)cccc2Cl)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid?
The InChIKey is SFDXOIGNKWJOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN2O2S/c18-10-4-6-11(7-5-10)22-15(16(23)24)8-21-17(22)25-9-12-13(19)2-1-3-14(12)20/h1-8H,9H2,(H,23,24).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid has a molecular weight of 397.26 g/mol, XLogP of 5.31, 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-(4-chlorophenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 71137044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).