methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate

C28H20FNO5S — CID 53376804

IUPACmethyl 4-[[(5Z)-5-[[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccc(F)cc4)cc3)C2=O)cc1
InChIInChI=1S/C28H20FNO5S/c1-35-27(33)22-9-6-20(7-10-22)17-30-26(32)25(36-28(30)34)16-19-4-2-18(3-5-19)8-15-24(31)21-11-13-23(29)14-12-21/h2-16H,17H2,1H3/b15-8+,25-16-
InChIKeyJOIPESRZGBOKAP-YOVYXIJGSA-N
MW501.54 g/mol
LogP5.74
Rot. Bonds7

About methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate

methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (PubChem CID 53376804) has the molecular formula C28H20FNO5S and a molecular weight of 501.54 g/mol. Its IUPAC name is methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5Z)-5-[[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
PubChem CID53376804
Molecular FormulaC28H20FNO5S
Molecular Weight501.54 g/mol
Exact Mass501.10
IUPAC Namemethyl 4-[[(5Z)-5-[[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccc(F)cc4)cc3)C2=O)cc1
InChIInChI=1S/C28H20FNO5S/c1-35-27(33)22-9-6-20(7-10-22)17-30-26(32)25(36-28(30)34)16-19-4-2-18(3-5-19)8-15-24(31)21-11-13-23(29)14-12-21/h2-16H,17H2,1H3/b15-8+,25-16-
InChIKeyJOIPESRZGBOKAP-YOVYXIJGSA-N
XLogP5.74
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (CID 53376804) is methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccc(F)cc4)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The InChIKey is JOIPESRZGBOKAP-YOVYXIJGSA-N. The full InChI is InChI=1S/C28H20FNO5S/c1-35-27(33)22-9-6-20(7-10-22)17-30-26(32)25(36-28(30)34)16-19-4-2-18(3-5-19)8-15-24(31)21-11-13-23(29)14-12-21/h2-16H,17H2,1H3/b15-8+,25-16-.
What are the key properties of methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate has a molecular weight of 501.54 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 53376804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).