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

C24H17FN2O6S — CID 126175585

IUPACmethyl 4-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)o2)cc1
InChIInChI=1S/C24H17FN2O6S/c1-32-23(30)15-4-2-14(3-5-15)19-11-10-18(33-19)12-20-22(29)27(24(31)34-20)13-21(28)26-17-8-6-16(25)7-9-17/h2-12H,13H2,1H3,(H,26,28)/b20-12+
InChIKeyPHVNBMFRQMVPTP-UDWIEESQSA-N
MW480.47 g/mol
LogP4.55
Rot. Bonds6

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

methyl 4-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 126175585) has the molecular formula C24H17FN2O6S and a molecular weight of 480.47 g/mol. Its IUPAC name is methyl 4-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
PubChem CID126175585
Molecular FormulaC24H17FN2O6S
Molecular Weight480.47 g/mol
Exact Mass480.08
IUPAC Namemethyl 4-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)o2)cc1
InChIInChI=1S/C24H17FN2O6S/c1-32-23(30)15-4-2-14(3-5-15)19-11-10-18(33-19)12-20-22(29)27(24(31)34-20)13-21(28)26-17-8-6-16(25)7-9-17/h2-12H,13H2,1H3,(H,26,28)/b20-12+
InChIKeyPHVNBMFRQMVPTP-UDWIEESQSA-N
XLogP4.55
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 54.55
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

methyl 2-chloro-5-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126159065
N-(3-fluorophenyl)-2-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126240777
N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126165977
2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126112503
2-[(5Z)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 6281902
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
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
N-(2-chlorophenyl)-2-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126243538
2-[(5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 73253833
methyl 4-[5-[(E)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126206987
2-[(5E)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126110386
N-(4-methylphenyl)-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1329703

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of 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) is methyl 4-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)o2)cc1.
What is the InChIKey of methyl 4-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is PHVNBMFRQMVPTP-UDWIEESQSA-N. The full InChI is InChI=1S/C24H17FN2O6S/c1-32-23(30)15-4-2-14(3-5-15)19-11-10-18(33-19)12-20-22(29)27(24(31)34-20)13-21(28)26-17-8-6-16(25)7-9-17/h2-12H,13H2,1H3,(H,26,28)/b20-12+.
What are the key properties of methyl 4-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
methyl 4-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 480.47 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126175585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).