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

C11H7NO4S — CID 5003267

IUPAC4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILESO=C1NC(=O)C(=Cc2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C11H7NO4S/c13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h1-5H,(H,14,15)(H,12,13,16)
InChIKeyLXRKDEAFRQCTBN-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.71
Rot. Bonds2

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

4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (PubChem CID 5003267) has the molecular formula C11H7NO4S and a molecular weight of 249.25 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
PubChem CID5003267
Molecular FormulaC11H7NO4S
Molecular Weight249.25 g/mol
Exact Mass249.01
IUPAC Name4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILESO=C1NC(=O)C(=Cc2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C11H7NO4S/c13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h1-5H,(H,14,15)(H,12,13,16)
InChIKeyLXRKDEAFRQCTBN-UHFFFAOYSA-N
XLogP1.71
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(Z)-4-((2,4-dioxothiazolidin-5-ylidene)methyl)benzoic acid
CID 6245483
methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 1379728
2-[(4-Oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 2826383
sodium 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 71456960
methyl 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 71462348
Stk598682
CID 4097443
4-[(Z)-[3-(carboxymethyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1549796
4-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 1201238
methyl 4-[(Z)-(4-oxo-2-sulfanyl-1,3-thiazol-5(4H)-ylidene)methyl]benzoate
CID 1204564
2-[(4-Oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 1549740
(Z)-4-((3-methyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)benzoic acid
CID 2203904
4-[(Z)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27409426

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (CID 5003267) is 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is O=C1NC(=O)C(=Cc2ccc(C(=O)O)cc2)S1.
What is the InChIKey of 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The InChIKey is LXRKDEAFRQCTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO4S/c13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h1-5H,(H,14,15)(H,12,13,16).
What are the key properties of 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid has a molecular weight of 249.25 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is sourced from PubChem (CID 5003267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).