1-[(4S,5R)-2-[(4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone

C24H21FN2OS — CID 59655395

IUPAC1-[(4S,5R)-2-[(4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone
SMILESCC(=O)N1C(SCc2ccc(F)cc2)=N[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C24H21FN2OS/c1-17(28)27-23(20-10-6-3-7-11-20)22(19-8-4-2-5-9-19)26-24(27)29-16-18-12-14-21(25)15-13-18/h2-15,22-23H,16H2,1H3/t22-,23+/m0/s1
InChIKeyFKNWYVQEOFXDHJ-XZOQPEGZSA-N
MW404.51 g/mol
LogP5.76
Rot. Bonds4

About 1-[(4S,5R)-2-[(4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone

1-[(4S,5R)-2-[(4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone (PubChem CID 59655395) has the molecular formula C24H21FN2OS and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[(4S,5R)-2-[(4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,5R)-2-[(4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone
PubChem CID59655395
Molecular FormulaC24H21FN2OS
Molecular Weight404.51 g/mol
Exact Mass404.14
IUPAC Name1-[(4S,5R)-2-[(4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone
SMILESCC(=O)N1C(SCc2ccc(F)cc2)=N[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C24H21FN2OS/c1-17(28)27-23(20-10-6-3-7-11-20)22(19-8-4-2-5-9-19)26-24(27)29-16-18-12-14-21(25)15-13-18/h2-15,22-23H,16H2,1H3/t22-,23+/m0/s1
InChIKeyFKNWYVQEOFXDHJ-XZOQPEGZSA-N
XLogP5.76
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-2-[(4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone?
The IUPAC name of 1-[(4S,5R)-2-[(4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone (CID 59655395) is 1-[(4S,5R)-2-[(4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[(4S,5R)-2-[(4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone?
The canonical SMILES for 1-[(4S,5R)-2-[(4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone is CC(=O)N1C(SCc2ccc(F)cc2)=N[C@@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of 1-[(4S,5R)-2-[(4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone?
The InChIKey is FKNWYVQEOFXDHJ-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H21FN2OS/c1-17(28)27-23(20-10-6-3-7-11-20)22(19-8-4-2-5-9-19)26-24(27)29-16-18-12-14-21(25)15-13-18/h2-15,22-23H,16H2,1H3/t22-,23+/m0/s1.
What are the key properties of 1-[(4S,5R)-2-[(4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone?
1-[(4S,5R)-2-[(4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone has a molecular weight of 404.51 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-2-[(4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone is sourced from PubChem (CID 59655395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).