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

C22H19FN2O2S — CID 102488885

IUPACmethyl (4S,5R)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-2-prop-2-ynylsulfanyl-4,5-dihydroimidazole-4-carboxylate
SMILESC#CCSC1=N[C@H](C(=O)OC)[C@@H](/C=C/c2ccccc2)N1c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O2S/c1-3-15-28-22-24-20(21(26)27-2)19(14-9-16-7-5-4-6-8-16)25(22)18-12-10-17(23)11-13-18/h1,4-14,19-20H,15H2,2H3/b14-9+/t19-,20+/m1/s1
InChIKeyNZNZDZWNACJXTA-PECNCMMXSA-N
MW394.47 g/mol
LogP3.99
Rot. Bonds5

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

methyl (4S,5R)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-2-prop-2-ynylsulfanyl-4,5-dihydroimidazole-4-carboxylate (PubChem CID 102488885) has the molecular formula C22H19FN2O2S and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl (4S,5R)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-2-prop-2-ynylsulfanyl-4,5-dihydroimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-2-prop-2-ynylsulfanyl-4,5-dihydroimidazole-4-carboxylate
PubChem CID102488885
Molecular FormulaC22H19FN2O2S
Molecular Weight394.47 g/mol
Exact Mass394.12
IUPAC Namemethyl (4S,5R)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-2-prop-2-ynylsulfanyl-4,5-dihydroimidazole-4-carboxylate
SMILESC#CCSC1=N[C@H](C(=O)OC)[C@@H](/C=C/c2ccccc2)N1c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O2S/c1-3-15-28-22-24-20(21(26)27-2)19(14-9-16-7-5-4-6-8-16)25(22)18-12-10-17(23)11-13-18/h1,4-14,19-20H,15H2,2H3/b14-9+/t19-,20+/m1/s1
InChIKeyNZNZDZWNACJXTA-PECNCMMXSA-N
XLogP3.99
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-2-prop-2-ynylsulfanyl-4,5-dihydroimidazole-4-carboxylate?
The IUPAC name of methyl (4S,5R)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-2-prop-2-ynylsulfanyl-4,5-dihydroimidazole-4-carboxylate (CID 102488885) is methyl (4S,5R)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-2-prop-2-ynylsulfanyl-4,5-dihydroimidazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-2-prop-2-ynylsulfanyl-4,5-dihydroimidazole-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-2-prop-2-ynylsulfanyl-4,5-dihydroimidazole-4-carboxylate is C#CCSC1=N[C@H](C(=O)OC)[C@@H](/C=C/c2ccccc2)N1c1ccc(F)cc1.
What is the InChIKey of methyl (4S,5R)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-2-prop-2-ynylsulfanyl-4,5-dihydroimidazole-4-carboxylate?
The InChIKey is NZNZDZWNACJXTA-PECNCMMXSA-N. The full InChI is InChI=1S/C22H19FN2O2S/c1-3-15-28-22-24-20(21(26)27-2)19(14-9-16-7-5-4-6-8-16)25(22)18-12-10-17(23)11-13-18/h1,4-14,19-20H,15H2,2H3/b14-9+/t19-,20+/m1/s1.
What are the key properties of methyl (4S,5R)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-2-prop-2-ynylsulfanyl-4,5-dihydroimidazole-4-carboxylate?
methyl (4S,5R)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-2-prop-2-ynylsulfanyl-4,5-dihydroimidazole-4-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-2-prop-2-ynylsulfanyl-4,5-dihydroimidazole-4-carboxylate is sourced from PubChem (CID 102488885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).