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

C19H16ClFN2O2S — CID 71137045

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-ethylphenyl)imidazole-4-carboxylic acid
SMILESCCc1ccc(-n2c(C(=O)O)cnc2SCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C19H16ClFN2O2S/c1-2-12-6-8-13(9-7-12)23-17(18(24)25)10-22-19(23)26-11-14-15(20)4-3-5-16(14)21/h3-10H,2,11H2,1H3,(H,24,25)
InChIKeySERHAHKDRKJUJG-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.22
Rot. Bonds6

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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-ethylphenyl)imidazole-4-carboxylic acid (PubChem CID 71137045) has the molecular formula C19H16ClFN2O2S and a molecular weight of 390.87 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-ethylphenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-ethylphenyl)imidazole-4-carboxylic acid
PubChem CID71137045
Molecular FormulaC19H16ClFN2O2S
Molecular Weight390.87 g/mol
Exact Mass390.06
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-ethylphenyl)imidazole-4-carboxylic acid
SMILESCCc1ccc(-n2c(C(=O)O)cnc2SCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C19H16ClFN2O2S/c1-2-12-6-8-13(9-7-12)23-17(18(24)25)10-22-19(23)26-11-14-15(20)4-3-5-16(14)21/h3-10H,2,11H2,1H3,(H,24,25)
InChIKeySERHAHKDRKJUJG-UHFFFAOYSA-N
XLogP5.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.22
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-ethylphenyl)imidazole-4-carboxylic acid?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-ethylphenyl)imidazole-4-carboxylic acid (CID 71137045) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-ethylphenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-ethylphenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-ethylphenyl)imidazole-4-carboxylic acid is CCc1ccc(-n2c(C(=O)O)cnc2SCc2c(F)cccc2Cl)cc1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-ethylphenyl)imidazole-4-carboxylic acid?
The InChIKey is SERHAHKDRKJUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O2S/c1-2-12-6-8-13(9-7-12)23-17(18(24)25)10-22-19(23)26-11-14-15(20)4-3-5-16(14)21/h3-10H,2,11H2,1H3,(H,24,25).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-ethylphenyl)imidazole-4-carboxylic acid?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-ethylphenyl)imidazole-4-carboxylic acid has a molecular weight of 390.87 g/mol, XLogP of 5.22, 6 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-ethylphenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 71137045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).