(4R,5S)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid

C17H14F2N2O2S — CID 68573241

IUPAC(4R,5S)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
SMILESCSC1=N[C@H](c2ccccc2F)[C@H](c2ccccc2F)N1C(=O)O
InChIInChI=1S/C17H14F2N2O2S/c1-24-16-20-14(10-6-2-4-8-12(10)18)15(21(16)17(22)23)11-7-3-5-9-13(11)19/h2-9,14-15H,1H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyOFKOAUUSEBRUHA-CABCVRRESA-N
MW348.37 g/mol
LogP4.46
Rot. Bonds2

About (4R,5S)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid

(4R,5S)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 68573241) has the molecular formula C17H14F2N2O2S and a molecular weight of 348.37 g/mol. Its IUPAC name is (4R,5S)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
PubChem CID68573241
Molecular FormulaC17H14F2N2O2S
Molecular Weight348.37 g/mol
Exact Mass348.07
IUPAC Name(4R,5S)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
SMILESCSC1=N[C@H](c2ccccc2F)[C@H](c2ccccc2F)N1C(=O)O
InChIInChI=1S/C17H14F2N2O2S/c1-24-16-20-14(10-6-2-4-8-12(10)18)15(21(16)17(22)23)11-7-3-5-9-13(11)19/h2-9,14-15H,1H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyOFKOAUUSEBRUHA-CABCVRRESA-N
XLogP4.46
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-Fluorobenzylthio)-cis-4,5-diphenyl-4,5-dihydro-imidazol-1-yl]ethanone
CID 59655395
(4R,5S)-4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid
CID 68565884
4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid
CID 68565886
(4S,5R)-4,5-bis(4-fluorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole
CID 68567001
(4R,5S)-4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid
CID 68568234
4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid
CID 68568236
(4S,5R)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole
CID 68569008
1-[(4R,5S)-2-[(4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone
CID 68569355
1-[2-[(4-Fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone
CID 68569356
(4S,5S)-4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid
CID 68569750
(4S,5R)-4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole
CID 68570223
(4R,5S)-4,5-bis(3-fluorophenyl)-5-methyl-2-(2-phenylethyl)-4H-imidazole-3-carboxylic acid
CID 68572988

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid?
The IUPAC name of (4R,5S)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid (CID 68573241) is (4R,5S)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid.
What is the SMILES notation for (4R,5S)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid?
The canonical SMILES for (4R,5S)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid is CSC1=N[C@H](c2ccccc2F)[C@H](c2ccccc2F)N1C(=O)O.
What is the InChIKey of (4R,5S)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid?
The InChIKey is OFKOAUUSEBRUHA-CABCVRRESA-N. The full InChI is InChI=1S/C17H14F2N2O2S/c1-24-16-20-14(10-6-2-4-8-12(10)18)15(21(16)17(22)23)11-7-3-5-9-13(11)19/h2-9,14-15H,1H3,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of (4R,5S)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid?
(4R,5S)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid has a molecular weight of 348.37 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 68573241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).