3-(4-fluorophenyl)-2-tritylsulfanylimidazole-4-carboxylic acid

C29H21FN2O2S — CID 71117468

IUPAC3-(4-fluorophenyl)-2-tritylsulfanylimidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(SC(c2ccccc2)(c2ccccc2)c2ccccc2)n1-c1ccc(F)cc1
InChIInChI=1S/C29H21FN2O2S/c30-24-16-18-25(19-17-24)32-26(27(33)34)20-31-28(32)35-29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-20H,(H,33,34)
InChIKeyMSJGNZJNAFSTIZ-UHFFFAOYSA-N
MW480.56 g/mol
LogP6.79
Rot. Bonds7

About 3-(4-fluorophenyl)-2-tritylsulfanylimidazole-4-carboxylic acid

3-(4-fluorophenyl)-2-tritylsulfanylimidazole-4-carboxylic acid (PubChem CID 71117468) has the molecular formula C29H21FN2O2S and a molecular weight of 480.56 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-tritylsulfanylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-tritylsulfanylimidazole-4-carboxylic acid
PubChem CID71117468
Molecular FormulaC29H21FN2O2S
Molecular Weight480.56 g/mol
Exact Mass480.13
IUPAC Name3-(4-fluorophenyl)-2-tritylsulfanylimidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(SC(c2ccccc2)(c2ccccc2)c2ccccc2)n1-c1ccc(F)cc1
InChIInChI=1S/C29H21FN2O2S/c30-24-16-18-25(19-17-24)32-26(27(33)34)20-31-28(32)35-29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-20H,(H,33,34)
InChIKeyMSJGNZJNAFSTIZ-UHFFFAOYSA-N
XLogP6.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-tritylsulfanylimidazole-4-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-tritylsulfanylimidazole-4-carboxylic acid (CID 71117468) is 3-(4-fluorophenyl)-2-tritylsulfanylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-tritylsulfanylimidazole-4-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-tritylsulfanylimidazole-4-carboxylic acid is O=C(O)c1cnc(SC(c2ccccc2)(c2ccccc2)c2ccccc2)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-tritylsulfanylimidazole-4-carboxylic acid?
The InChIKey is MSJGNZJNAFSTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN2O2S/c30-24-16-18-25(19-17-24)32-26(27(33)34)20-31-28(32)35-29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-20H,(H,33,34).
What are the key properties of 3-(4-fluorophenyl)-2-tritylsulfanylimidazole-4-carboxylic acid?
3-(4-fluorophenyl)-2-tritylsulfanylimidazole-4-carboxylic acid has a molecular weight of 480.56 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-tritylsulfanylimidazole-4-carboxylic acid is sourced from PubChem (CID 71117468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).