5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one

C27H22FN3O2S — CID 4816419

IUPAC5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
SMILESO=C(CSC1=NC(=Cc2ccccc2)C(=O)N1c1ccc(F)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C27H22FN3O2S/c28-22-10-12-23(13-11-22)31-26(33)24(16-19-6-2-1-3-7-19)29-27(31)34-18-25(32)30-15-14-20-8-4-5-9-21(20)17-30/h1-13,16H,14-15,17-18H2
InChIKeyVEZKHAWWLQOXQZ-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.89
Rot. Bonds4

About 5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one

5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one (PubChem CID 4816419) has the molecular formula C27H22FN3O2S and a molecular weight of 471.56 g/mol. Its IUPAC name is 5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one.

Molecular Properties

Compound Name5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
PubChem CID4816419
Molecular FormulaC27H22FN3O2S
Molecular Weight471.56 g/mol
Exact Mass471.14
IUPAC Name5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
SMILESO=C(CSC1=NC(=Cc2ccccc2)C(=O)N1c1ccc(F)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C27H22FN3O2S/c28-22-10-12-23(13-11-22)31-26(33)24(16-19-6-2-1-3-7-19)29-27(31)34-18-25(32)30-15-14-20-8-4-5-9-21(20)17-30/h1-13,16H,14-15,17-18H2
InChIKeyVEZKHAWWLQOXQZ-UHFFFAOYSA-N
XLogP4.89
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.89
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

(5Z)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,4-trimethoxyphenyl)methylidene]imidazol-4-one
CID 125117901
5-[(4-fluorophenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one
CID 3409383
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4645830
5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one
CID 5138592
methyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate
CID 6103638
2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)acetamide
CID 16569794
(5Z)-5-benzylidene-2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
CID 25484657
2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 6590971
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-fluoro-2-nitrophenyl)acetamide
CID 3546595
4-[2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
CID 53290695
methyl 5-[1-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylethyl]furan-2-carboxylate
CID 55604233
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126216366

Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one?
The IUPAC name of 5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one (CID 4816419) is 5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one.
What is the SMILES notation for 5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one?
The canonical SMILES for 5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one is O=C(CSC1=NC(=Cc2ccccc2)C(=O)N1c1ccc(F)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one?
The InChIKey is VEZKHAWWLQOXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O2S/c28-22-10-12-23(13-11-22)31-26(33)24(16-19-6-2-1-3-7-19)29-27(31)34-18-25(32)30-15-14-20-8-4-5-9-21(20)17-30/h1-13,16H,14-15,17-18H2.
What are the key properties of 5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one?
5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one has a molecular weight of 471.56 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one is sourced from PubChem (CID 4816419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).