4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid

C17H14F2N2O2S — CID 68573603

IUPAC4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
SMILESCSC1=NC(c2cccc(F)c2)C(c2cccc(F)c2)N1C(=O)O
InChIInChI=1S/C17H14F2N2O2S/c1-24-16-20-14(10-4-2-6-12(18)8-10)15(21(16)17(22)23)11-5-3-7-13(19)9-11/h2-9,14-15H,1H3,(H,22,23)
InChIKeyPBMNSRQJVGLEGJ-UHFFFAOYSA-N
MW348.37 g/mol
LogP4.46
Rot. Bonds2

About 4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid

4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 68573603) has the molecular formula C17H14F2N2O2S and a molecular weight of 348.37 g/mol. Its IUPAC name is 4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid.

Molecular Properties

Compound Name4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
PubChem CID68573603
Molecular FormulaC17H14F2N2O2S
Molecular Weight348.37 g/mol
Exact Mass348.07
IUPAC Name4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
SMILESCSC1=NC(c2cccc(F)c2)C(c2cccc(F)c2)N1C(=O)O
InChIInChI=1S/C17H14F2N2O2S/c1-24-16-20-14(10-4-2-6-12(18)8-10)15(21(16)17(22)23)11-5-3-7-13(19)9-11/h2-9,14-15H,1H3,(H,22,23)
InChIKeyPBMNSRQJVGLEGJ-UHFFFAOYSA-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-[(4S,5R)-2-methylsulfanyl-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone
CID 59655347
(4S,5R)-2-[2-(4-fluorophenyl)-2-oxoethyl]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylic acid
CID 68569692
5-(3-fluorophenyl)-3-methyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 70316261
(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid
CID 138487546
(3R,4S)-4-(3-fluorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one
CID 44587308
4-(3-fluorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylic acid
CID 21411660
2-(3-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 63379294
(2S,4R)-3-butanoyl-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxylate
CID 6945941
3-amino-4-(3-fluorophenyl)-1-methylazetidin-2-one
CID 102551147
3-[(2S,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]propanoic acid
CID 124694167
(2R,3R)-3-(3-fluorophenyl)oxirane-2-carboxylic acid
CID 95212331
3-(3-fluorophenyl)cyclobutane-1-carboxylic acid
CID 47002918

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid?
The IUPAC name of 4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid (CID 68573603) is 4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid.
What is the SMILES notation for 4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid?
The canonical SMILES for 4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid is CSC1=NC(c2cccc(F)c2)C(c2cccc(F)c2)N1C(=O)O.
What is the InChIKey of 4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid?
The InChIKey is PBMNSRQJVGLEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O2S/c1-24-16-20-14(10-4-2-6-12(18)8-10)15(21(16)17(22)23)11-5-3-7-13(19)9-11/h2-9,14-15H,1H3,(H,22,23).
What are the key properties of 4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid?
4,5-bis(3-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 4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 68573603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).