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

C12H8N2O5S — CID 1383563

IUPAC4-[[(2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]benzoic acid
SMILESO=C(/C=C1\SC(=O)NC1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H8N2O5S/c15-9(5-8-10(16)14-12(19)20-8)13-7-3-1-6(2-4-7)11(17)18/h1-5H,(H,13,15)(H,17,18)(H,14,16,19)/b8-5-
InChIKeyVGLNHNGALQXYTO-YVMONPNESA-N
MW292.27 g/mol
LogP1.19
Rot. Bonds3

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

4-[[(2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]benzoic acid (PubChem CID 1383563) has the molecular formula C12H8N2O5S and a molecular weight of 292.27 g/mol. Its IUPAC name is 4-[[(2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]benzoic acid
PubChem CID1383563
Molecular FormulaC12H8N2O5S
Molecular Weight292.27 g/mol
Exact Mass292.02
IUPAC Name4-[[(2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]benzoic acid
SMILESO=C(/C=C1\SC(=O)NC1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H8N2O5S/c15-9(5-8-10(16)14-12(19)20-8)13-7-3-1-6(2-4-7)11(17)18/h1-5H,(H,13,15)(H,17,18)(H,14,16,19)/b8-5-
InChIKeyVGLNHNGALQXYTO-YVMONPNESA-N
XLogP1.19
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.19
H-Bond Donors ≤ 53
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-[[(2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]benzoic acid?
The IUPAC name of 4-[[(2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]benzoic acid (CID 1383563) is 4-[[(2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]benzoic acid is O=C(/C=C1\SC(=O)NC1=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]benzoic acid?
The InChIKey is VGLNHNGALQXYTO-YVMONPNESA-N. The full InChI is InChI=1S/C12H8N2O5S/c15-9(5-8-10(16)14-12(19)20-8)13-7-3-1-6(2-4-7)11(17)18/h1-5H,(H,13,15)(H,17,18)(H,14,16,19)/b8-5-.
What are the key properties of 4-[[(2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]benzoic acid?
4-[[(2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]benzoic acid has a molecular weight of 292.27 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]benzoic acid is sourced from PubChem (CID 1383563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).