2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C23H22FN3O4S2 — CID 6590971

IUPAC2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H22FN3O4S2/c1-26(19-11-12-33(30,31)15-19)21(28)14-32-23-25-20(13-16-5-3-2-4-6-16)22(29)27(23)18-9-7-17(24)8-10-18/h2-10,13,19H,11-12,14-15H2,1H3/b20-13+/t19-/m0/s1
InChIKeyAVXNNVSDCFWFIU-XAJRUKRBSA-N
MW487.58 g/mol
LogP2.95
Rot. Bonds5

About 2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 6590971) has the molecular formula C23H22FN3O4S2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID6590971
Molecular FormulaC23H22FN3O4S2
Molecular Weight487.58 g/mol
Exact Mass487.10
IUPAC Name2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H22FN3O4S2/c1-26(19-11-12-33(30,31)15-19)21(28)14-32-23-25-20(13-16-5-3-2-4-6-16)22(29)27(23)18-9-7-17(24)8-10-18/h2-10,13,19H,11-12,14-15H2,1H3/b20-13+/t19-/m0/s1
InChIKeyAVXNNVSDCFWFIU-XAJRUKRBSA-N
XLogP2.95
TPSA87.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 4007053
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 5034992
(5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
CID 16544038
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-methylacetamide
CID 25340528
N-cyclohexyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide
CID 6212495
2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 6389654
5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
CID 3921890
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 7633112
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4288097
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 4877228
ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230692
5-benzylidene-2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one
CID 3882321

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 6590971) is 2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is CN(C(=O)CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is AVXNNVSDCFWFIU-XAJRUKRBSA-N. The full InChI is InChI=1S/C23H22FN3O4S2/c1-26(19-11-12-33(30,31)15-19)21(28)14-32-23-25-20(13-16-5-3-2-4-6-16)22(29)27(23)18-9-7-17(24)8-10-18/h2-10,13,19H,11-12,14-15H2,1H3/b20-13+/t19-/m0/s1.
What are the key properties of 2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 487.58 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 6590971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).