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

C17H16N2O2S — CID 68568240

IUPAC(4R,5S)-2-methylsulfanyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylic acid
SMILESCSC1=N[C@H](c2ccccc2)[C@H](c2ccccc2)N1C(=O)O
InChIInChI=1S/C17H16N2O2S/c1-22-16-18-14(12-8-4-2-5-9-12)15(19(16)17(20)21)13-10-6-3-7-11-13/h2-11,14-15H,1H3,(H,20,21)/t14-,15+/m1/s1
InChIKeyPKSSKWBGWMLWLW-CABCVRRESA-N
MW312.39 g/mol
LogP4.18
Rot. Bonds2

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

(4R,5S)-2-methylsulfanyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 68568240) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is (4R,5S)-2-methylsulfanyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-2-methylsulfanyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylic acid
PubChem CID68568240
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name(4R,5S)-2-methylsulfanyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylic acid
SMILESCSC1=N[C@H](c2ccccc2)[C@H](c2ccccc2)N1C(=O)O
InChIInChI=1S/C17H16N2O2S/c1-22-16-18-14(12-8-4-2-5-9-12)15(19(16)17(20)21)13-10-6-3-7-11-13/h2-11,14-15H,1H3,(H,20,21)/t14-,15+/m1/s1
InChIKeyPKSSKWBGWMLWLW-CABCVRRESA-N
XLogP4.18
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-methylsulfanyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylic acid?
The IUPAC name of (4R,5S)-2-methylsulfanyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylic acid (CID 68568240) is (4R,5S)-2-methylsulfanyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylic acid.
What is the SMILES notation for (4R,5S)-2-methylsulfanyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylic acid?
The canonical SMILES for (4R,5S)-2-methylsulfanyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylic acid is CSC1=N[C@H](c2ccccc2)[C@H](c2ccccc2)N1C(=O)O.
What is the InChIKey of (4R,5S)-2-methylsulfanyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylic acid?
The InChIKey is PKSSKWBGWMLWLW-CABCVRRESA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-22-16-18-14(12-8-4-2-5-9-12)15(19(16)17(20)21)13-10-6-3-7-11-13/h2-11,14-15H,1H3,(H,20,21)/t14-,15+/m1/s1.
What are the key properties of (4R,5S)-2-methylsulfanyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylic acid?
(4R,5S)-2-methylsulfanyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-methylsulfanyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 68568240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).