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

C13H9NO5S2 — CID 2290315

IUPAC3-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2cccc(C(=O)O)c2)SC1=S
InChIInChI=1S/C13H9NO5S2/c15-10(16)6-14-11(17)9(21-13(14)20)5-7-2-1-3-8(4-7)12(18)19/h1-5H,6H2,(H,15,16)(H,18,19)/b9-5-
InChIKeyZLBQGFMDKAWMFF-UITAMQMPSA-N
MW323.35 g/mol
LogP1.67
Rot. Bonds4

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

3-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 2290315) has the molecular formula C13H9NO5S2 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID2290315
Molecular FormulaC13H9NO5S2
Molecular Weight323.35 g/mol
Exact Mass322.99
IUPAC Name3-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2cccc(C(=O)O)c2)SC1=S
InChIInChI=1S/C13H9NO5S2/c15-10(16)6-14-11(17)9(21-13(14)20)5-7-2-1-3-8(4-7)12(18)19/h1-5H,6H2,(H,15,16)(H,18,19)/b9-5-
InChIKeyZLBQGFMDKAWMFF-UITAMQMPSA-N
XLogP1.67
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(R)-4-[3-(1-Carboxy-2-phenyl-ethyl)-4-oxo-2-thioxo-thiazolidin-5(Z)-ylidenemethyl]-benzoic acid
CID 1590671
4-[(E)-[3-[(1R)-1-carboxy-2-phenylethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1590673
4-{(E)-[3-(1-Carboxy-2-phenylethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
CID 6004346
4-[(Z)-[3-(carboxymethyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1549796
4-[(Z)-[3-[(1R)-2-hydroxy-1-methyl-2-oxo-ethyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1585692
4-[(E)-[3-[(1S)-1-carboxy-2-phenylethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1590669
4-[(Z)-{3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene}methyl]benzoic acid
CID 7344942
3-[(Z)-[3-[(1R)-2-hydroxy-1-methyl-2-oxo-ethyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]benzoic acid
CID 145974967
3-[(Z)-[3-[(1R)-1-carboxy-2-phenylethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 145977024
(Z)-4-((3-methyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)benzoic acid
CID 2203904
4-{[(5Z)-3-(2-Ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
CID 5506801
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 3-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 3-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 2290315) is 3-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 3-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 3-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is O=C(O)CN1C(=O)/C(=C/c2cccc(C(=O)O)c2)SC1=S.
What is the InChIKey of 3-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is ZLBQGFMDKAWMFF-UITAMQMPSA-N. The full InChI is InChI=1S/C13H9NO5S2/c15-10(16)6-14-11(17)9(21-13(14)20)5-7-2-1-3-8(4-7)12(18)19/h1-5H,6H2,(H,15,16)(H,18,19)/b9-5-.
What are the key properties of 3-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
3-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 323.35 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 2290315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).