(5Z)-2-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-one

C23H23FN2O2S — CID 8003473

IUPAC(5Z)-2-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-one
SMILESCc1ccc(/C=C2\N=C(SCc3ccc(F)cc3)N(C[C@@H]3CCCO3)C2=O)cc1
InChIInChI=1S/C23H23FN2O2S/c1-16-4-6-17(7-5-16)13-21-22(27)26(14-20-3-2-12-28-20)23(25-21)29-15-18-8-10-19(24)11-9-18/h4-11,13,20H,2-3,12,14-15H2,1H3/b21-13-/t20-/m0/s1
InChIKeyMABUWSVLWAJPDT-GAASDFDMSA-N
MW410.51 g/mol
LogP4.79
Rot. Bonds5

About (5Z)-2-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-one

(5Z)-2-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-one (PubChem CID 8003473) has the molecular formula C23H23FN2O2S and a molecular weight of 410.51 g/mol. Its IUPAC name is (5Z)-2-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-one
PubChem CID8003473
Molecular FormulaC23H23FN2O2S
Molecular Weight410.51 g/mol
Exact Mass410.15
IUPAC Name(5Z)-2-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-one
SMILESCc1ccc(/C=C2\N=C(SCc3ccc(F)cc3)N(C[C@@H]3CCCO3)C2=O)cc1
InChIInChI=1S/C23H23FN2O2S/c1-16-4-6-17(7-5-16)13-21-22(27)26(14-20-3-2-12-28-20)23(25-21)29-15-18-8-10-19(24)11-9-18/h4-11,13,20H,2-3,12,14-15H2,1H3/b21-13-/t20-/m0/s1
InChIKeyMABUWSVLWAJPDT-GAASDFDMSA-N
XLogP4.79
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546133
3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
(5Z)-3-(4-methylphenyl)-2-(oxan-2-ylmethylsulfanyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
CID 6381865
4-[(4-fluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-2-one
CID 41428553
(5Z)-5-[(4-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6284045
3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113443
3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848069
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113403
methyl 2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 2876102
methyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 716005
(2R)-N-carbamoyl-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7758042
7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7739354

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-one?
The IUPAC name of (5Z)-2-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-one (CID 8003473) is (5Z)-2-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-one.
What is the SMILES notation for (5Z)-2-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-one?
The canonical SMILES for (5Z)-2-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-one is Cc1ccc(/C=C2\N=C(SCc3ccc(F)cc3)N(C[C@@H]3CCCO3)C2=O)cc1.
What is the InChIKey of (5Z)-2-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-one?
The InChIKey is MABUWSVLWAJPDT-GAASDFDMSA-N. The full InChI is InChI=1S/C23H23FN2O2S/c1-16-4-6-17(7-5-16)13-21-22(27)26(14-20-3-2-12-28-20)23(25-21)29-15-18-8-10-19(24)11-9-18/h4-11,13,20H,2-3,12,14-15H2,1H3/b21-13-/t20-/m0/s1.
What are the key properties of (5Z)-2-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-one?
(5Z)-2-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-one has a molecular weight of 410.51 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-one is sourced from PubChem (CID 8003473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).