3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid

C15H13NO6S — CID 4914532

IUPAC3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
SMILESCOC(=O)c1ccc(C=C2SC(=O)N(CCC(=O)O)C2=O)cc1
InChIInChI=1S/C15H13NO6S/c1-22-14(20)10-4-2-9(3-5-10)8-11-13(19)16(15(21)23-11)7-6-12(17)18/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyXQFGSAMJBZCFMR-UHFFFAOYSA-N
MW335.34 g/mol
LogP1.98
Rot. Bonds5

About 3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid

3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 4914532) has the molecular formula C15H13NO6S and a molecular weight of 335.34 g/mol. Its IUPAC name is 3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID4914532
Molecular FormulaC15H13NO6S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Name3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
SMILESCOC(=O)c1ccc(C=C2SC(=O)N(CCC(=O)O)C2=O)cc1
InChIInChI=1S/C15H13NO6S/c1-22-14(20)10-4-2-9(3-5-10)8-11-13(19)16(15(21)23-11)7-6-12(17)18/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyXQFGSAMJBZCFMR-UHFFFAOYSA-N
XLogP1.98
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429246
methyl 4-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 1334641
methyl 4-[(Z)-[3-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126217457
methyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 18774362
methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
CID 6076200
methyl 4-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2911277
methyl 4-[[3-(4-methoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4758589
methyl 4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126356262
methyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126165286
methyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126176643
methyl 4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 124666334
methyl 4-[(E)-[3-(dimethylamino)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 177403503

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid (CID 4914532) is 3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid is COC(=O)c1ccc(C=C2SC(=O)N(CCC(=O)O)C2=O)cc1.
What is the InChIKey of 3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is XQFGSAMJBZCFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6S/c1-22-14(20)10-4-2-9(3-5-10)8-11-13(19)16(15(21)23-11)7-6-12(17)18/h2-5,8H,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 335.34 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 4914532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).