methyl (4R,5S)-2-ethylsulfanyl-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-4,5-dihydroimidazole-4-carboxylate

C21H21FN2O2S — CID 54762291

IUPACmethyl (4R,5S)-2-ethylsulfanyl-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-4,5-dihydroimidazole-4-carboxylate
SMILESCCSC1=N[C@@H](C(=O)OC)[C@H](/C=C/c2ccccc2)N1c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O2S/c1-3-27-21-23-19(20(25)26-2)18(14-9-15-7-5-4-6-8-15)24(21)17-12-10-16(22)11-13-17/h4-14,18-19H,3H2,1-2H3/b14-9+/t18-,19+/m0/s1
InChIKeyLCXIOZXWJSYUAJ-ASCPSNPBSA-N
MW384.48 g/mol
LogP4.38
Rot. Bonds5

About methyl (4R,5S)-2-ethylsulfanyl-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-4,5-dihydroimidazole-4-carboxylate

methyl (4R,5S)-2-ethylsulfanyl-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-4,5-dihydroimidazole-4-carboxylate (PubChem CID 54762291) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl (4R,5S)-2-ethylsulfanyl-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-4,5-dihydroimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-2-ethylsulfanyl-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-4,5-dihydroimidazole-4-carboxylate
PubChem CID54762291
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Namemethyl (4R,5S)-2-ethylsulfanyl-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-4,5-dihydroimidazole-4-carboxylate
SMILESCCSC1=N[C@@H](C(=O)OC)[C@H](/C=C/c2ccccc2)N1c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O2S/c1-3-27-21-23-19(20(25)26-2)18(14-9-15-7-5-4-6-8-15)24(21)17-12-10-16(22)11-13-17/h4-14,18-19H,3H2,1-2H3/b14-9+/t18-,19+/m0/s1
InChIKeyLCXIOZXWJSYUAJ-ASCPSNPBSA-N
XLogP4.38
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (4R,5S)-2-ethylsulfanyl-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-4,5-dihydroimidazole-4-carboxylate with MolForge

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Related Compounds

methyl (4S,5R)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-2-prop-2-ynylsulfanyl-4,5-dihydroimidazole-4-carboxylate
CID 102488885
(3S,4R)-3-amino-1-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 102450032
methyl 1-(2-methylphenyl)-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carboxylate
CID 155813065
methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate
CID 70574548
methyl 4-[(3S,4R)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]butanoate
CID 102264161
2-(4-fluorophenyl)-4-hydroxy-1-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 3576851
methyl 2,2-dimethyl-3-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate
CID 18624831
1-(4-fluorophenyl)-4-hydroxy-2-phenyl-3-propanoyl-2H-pyrrol-5-one
CID 108638122
(3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 101007675
3-methoxy-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 14738029
methyl (2R,3R)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 132539188
methyl (2R,3R)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 132539190

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-2-ethylsulfanyl-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-4,5-dihydroimidazole-4-carboxylate?
The IUPAC name of methyl (4R,5S)-2-ethylsulfanyl-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-4,5-dihydroimidazole-4-carboxylate (CID 54762291) is methyl (4R,5S)-2-ethylsulfanyl-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-4,5-dihydroimidazole-4-carboxylate.
What is the SMILES notation for methyl (4R,5S)-2-ethylsulfanyl-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-4,5-dihydroimidazole-4-carboxylate?
The canonical SMILES for methyl (4R,5S)-2-ethylsulfanyl-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-4,5-dihydroimidazole-4-carboxylate is CCSC1=N[C@@H](C(=O)OC)[C@H](/C=C/c2ccccc2)N1c1ccc(F)cc1.
What is the InChIKey of methyl (4R,5S)-2-ethylsulfanyl-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-4,5-dihydroimidazole-4-carboxylate?
The InChIKey is LCXIOZXWJSYUAJ-ASCPSNPBSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-3-27-21-23-19(20(25)26-2)18(14-9-15-7-5-4-6-8-15)24(21)17-12-10-16(22)11-13-17/h4-14,18-19H,3H2,1-2H3/b14-9+/t18-,19+/m0/s1.
What are the key properties of methyl (4R,5S)-2-ethylsulfanyl-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-4,5-dihydroimidazole-4-carboxylate?
methyl (4R,5S)-2-ethylsulfanyl-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-4,5-dihydroimidazole-4-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-2-ethylsulfanyl-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-4,5-dihydroimidazole-4-carboxylate is sourced from PubChem (CID 54762291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).