2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide

C23H19FN4O4S2 — CID 2568032

IUPAC2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
SMILESO=C(CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C23H19FN4O4S2/c24-16-6-8-17(9-7-16)28-21(31)18(12-15-4-2-1-3-5-15)26-22(28)33-13-19(29)25-10-11-27-20(30)14-34-23(27)32/h1-9,12H,10-11,13-14H2,(H,25,29)/b18-12+
InChIKeyVBQFPPIJIXKOSB-LDADJPATSA-N
MW498.56 g/mol
LogP3.11
Rot. Bonds7

About 2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide

2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide (PubChem CID 2568032) has the molecular formula C23H19FN4O4S2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
PubChem CID2568032
Molecular FormulaC23H19FN4O4S2
Molecular Weight498.56 g/mol
Exact Mass498.08
IUPAC Name2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
SMILESO=C(CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C23H19FN4O4S2/c24-16-6-8-17(9-7-16)28-21(31)18(12-15-4-2-1-3-5-15)26-22(28)33-13-19(29)25-10-11-27-20(30)14-34-23(27)32/h1-9,12H,10-11,13-14H2,(H,25,29)/b18-12+
InChIKeyVBQFPPIJIXKOSB-LDADJPATSA-N
XLogP3.11
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4645830
2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 42367520
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 5034992
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 4007053
2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)acetamide
CID 16569794
5-[(4-fluorophenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one
CID 3409383
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-fluoro-2-nitrophenyl)acetamide
CID 3546595
(5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
CID 16544038
5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
CID 4816419
2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 16544033
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide
CID 5121727

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The IUPAC name of 2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide (CID 2568032) is 2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide is O=C(CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1)NCCN1C(=O)CSC1=O.
What is the InChIKey of 2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The InChIKey is VBQFPPIJIXKOSB-LDADJPATSA-N. The full InChI is InChI=1S/C23H19FN4O4S2/c24-16-6-8-17(9-7-16)28-21(31)18(12-15-4-2-1-3-5-15)26-22(28)33-13-19(29)25-10-11-27-20(30)14-34-23(27)32/h1-9,12H,10-11,13-14H2,(H,25,29)/b18-12+.
What are the key properties of 2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide has a molecular weight of 498.56 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide is sourced from PubChem (CID 2568032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).