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

C17H11ClF2N2O2S — CID 71136633

IUPAC2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(SCc2cc(Cl)ccc2F)n1-c1ccc(F)cc1
InChIInChI=1S/C17H11ClF2N2O2S/c18-11-1-6-14(20)10(7-11)9-25-17-21-8-15(16(23)24)22(17)13-4-2-12(19)3-5-13/h1-8H,9H2,(H,23,24)
InChIKeyYIRODTKBFNHXIB-UHFFFAOYSA-N
MW380.80 g/mol
LogP4.79
Rot. Bonds5

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

2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid (PubChem CID 71136633) has the molecular formula C17H11ClF2N2O2S and a molecular weight of 380.80 g/mol. Its IUPAC name is 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
PubChem CID71136633
Molecular FormulaC17H11ClF2N2O2S
Molecular Weight380.80 g/mol
Exact Mass380.02
IUPAC Name2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(SCc2cc(Cl)ccc2F)n1-c1ccc(F)cc1
InChIInChI=1S/C17H11ClF2N2O2S/c18-11-1-6-14(20)10(7-11)9-25-17-21-8-15(16(23)24)22(17)13-4-2-12(19)3-5-13/h1-8H,9H2,(H,23,24)
InChIKeyYIRODTKBFNHXIB-UHFFFAOYSA-N
XLogP4.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
The IUPAC name of 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid (CID 71136633) is 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid is O=C(O)c1cnc(SCc2cc(Cl)ccc2F)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
The InChIKey is YIRODTKBFNHXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N2O2S/c18-11-1-6-14(20)10(7-11)9-25-17-21-8-15(16(23)24)22(17)13-4-2-12(19)3-5-13/h1-8H,9H2,(H,23,24).
What are the key properties of 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid has a molecular weight of 380.80 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 71136633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).