methyl 3-[5-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate

C25H19FN2O6S — CID 126239249

IUPACmethyl 3-[5-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(F)c4)C3=O)o2)c1
InChIInChI=1S/C25H19FN2O6S/c1-14-6-7-15(24(31)33-2)10-19(14)20-9-8-18(34-20)12-21-23(30)28(25(32)35-21)13-22(29)27-17-5-3-4-16(26)11-17/h3-12H,13H2,1-2H3,(H,27,29)/b21-12+
InChIKeyDBIJCELWSDZXSP-CIAFOILYSA-N
MW494.50 g/mol
LogP4.86
Rot. Bonds6

About methyl 3-[5-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate

methyl 3-[5-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate (PubChem CID 126239249) has the molecular formula C25H19FN2O6S and a molecular weight of 494.50 g/mol. Its IUPAC name is methyl 3-[5-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
PubChem CID126239249
Molecular FormulaC25H19FN2O6S
Molecular Weight494.50 g/mol
Exact Mass494.09
IUPAC Namemethyl 3-[5-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(F)c4)C3=O)o2)c1
InChIInChI=1S/C25H19FN2O6S/c1-14-6-7-15(24(31)33-2)10-19(14)20-9-8-18(34-20)12-21-23(30)28(25(32)35-21)13-22(29)27-17-5-3-4-16(26)11-17/h3-12H,13H2,1-2H3,(H,27,29)/b21-12+
InChIKeyDBIJCELWSDZXSP-CIAFOILYSA-N
XLogP4.86
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.86
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'}

Analyze methyl 3-[5-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-[5-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 126242906
3-[5-[(Z)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 1232170
N-(3-fluorophenyl)-2-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126240777
methyl 4-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126175585
methyl 3-[5-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 126380423
3-[5-[(Z)-[3-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 126166006
N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126201555
4-chloro-3-[5-[(Z)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126182550
2-[5-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126209817
3-[5-[(E)-[3-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 6514402
2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126241746
methyl 3-[5-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 126219256

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate?
The IUPAC name of methyl 3-[5-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate (CID 126239249) is methyl 3-[5-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[5-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[5-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate is COC(=O)c1ccc(C)c(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(F)c4)C3=O)o2)c1.
What is the InChIKey of methyl 3-[5-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate?
The InChIKey is DBIJCELWSDZXSP-CIAFOILYSA-N. The full InChI is InChI=1S/C25H19FN2O6S/c1-14-6-7-15(24(31)33-2)10-19(14)20-9-8-18(34-20)12-21-23(30)28(25(32)35-21)13-22(29)27-17-5-3-4-16(26)11-17/h3-12H,13H2,1-2H3,(H,27,29)/b21-12+.
What are the key properties of methyl 3-[5-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate?
methyl 3-[5-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate has a molecular weight of 494.50 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate is sourced from PubChem (CID 126239249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).