4-[(Z)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C13H9NO6S — CID 27409426

IUPAC4-[(Z)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)CN1C(=O)S/C(=C\c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C13H9NO6S/c15-10(16)6-14-11(17)9(21-13(14)20)5-7-1-3-8(4-2-7)12(18)19/h1-5H,6H2,(H,15,16)(H,18,19)/b9-5-
InChIKeyMWSTXMDDRYZFPM-UITAMQMPSA-N
MW307.28 g/mol
LogP1.51
Rot. Bonds4

About 4-[(Z)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

4-[(Z)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 27409426) has the molecular formula C13H9NO6S and a molecular weight of 307.28 g/mol. Its IUPAC name is 4-[(Z)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID27409426
Molecular FormulaC13H9NO6S
Molecular Weight307.28 g/mol
Exact Mass307.02
IUPAC Name4-[(Z)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)CN1C(=O)S/C(=C\c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C13H9NO6S/c15-10(16)6-14-11(17)9(21-13(14)20)5-7-1-3-8(4-2-7)12(18)19/h1-5H,6H2,(H,15,16)(H,18,19)/b9-5-
InChIKeyMWSTXMDDRYZFPM-UITAMQMPSA-N
XLogP1.51
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 27409426) is 4-[(Z)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is O=C(O)CN1C(=O)S/C(=C\c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[(Z)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is MWSTXMDDRYZFPM-UITAMQMPSA-N. The full InChI is InChI=1S/C13H9NO6S/c15-10(16)6-14-11(17)9(21-13(14)20)5-7-1-3-8(4-2-7)12(18)19/h1-5H,6H2,(H,15,16)(H,18,19)/b9-5-.
What are the key properties of 4-[(Z)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(Z)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 307.28 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 27409426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).