3-[(5Z)-5-[(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid

C17H17NO5S — CID 126609420

IUPAC3-[(5Z)-5-[(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
SMILESCc1cc(/C=C2\SC(=O)N(CCC(=O)O)C2=O)cc2c1OC(C)C2
InChIInChI=1S/C17H17NO5S/c1-9-5-11(7-12-6-10(2)23-15(9)12)8-13-16(21)18(17(22)24-13)4-3-14(19)20/h5,7-8,10H,3-4,6H2,1-2H3,(H,19,20)/b13-8-
InChIKeyQWYYJOPFTCTFDO-JYRVWZFOSA-N
MW347.39 g/mol
LogP2.83
Rot. Bonds4

About 3-[(5Z)-5-[(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 126609420) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-[(5Z)-5-[(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID126609420
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name3-[(5Z)-5-[(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
SMILESCc1cc(/C=C2\SC(=O)N(CCC(=O)O)C2=O)cc2c1OC(C)C2
InChIInChI=1S/C17H17NO5S/c1-9-5-11(7-12-6-10(2)23-15(9)12)8-13-16(21)18(17(22)24-13)4-3-14(19)20/h5,7-8,10H,3-4,6H2,1-2H3,(H,19,20)/b13-8-
InChIKeyQWYYJOPFTCTFDO-JYRVWZFOSA-N
XLogP2.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[(5Z)-5-[[(2R)-2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 42387357
3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 2385361
4-[5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 123512815
3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 4914532
3-[(5Z)-5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 7987491
3-[(5E)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126103721
3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
CID 5138717
3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2385360
4-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 78652994
3-[(5Z)-5-[(4-methyl-3-nitrosophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 122526949
3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
CID 15230919
3-[5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 4209177

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-5-[(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid (CID 126609420) is 3-[(5Z)-5-[(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-5-[(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-5-[(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid is Cc1cc(/C=C2\SC(=O)N(CCC(=O)O)C2=O)cc2c1OC(C)C2.
What is the InChIKey of 3-[(5Z)-5-[(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is QWYYJOPFTCTFDO-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-9-5-11(7-12-6-10(2)23-15(9)12)8-13-16(21)18(17(22)24-13)4-3-14(19)20/h5,7-8,10H,3-4,6H2,1-2H3,(H,19,20)/b13-8-.
What are the key properties of 3-[(5Z)-5-[(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5Z)-5-[(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 347.39 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 126609420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).