5-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid

C17H12N2O6S2 — CID 6226344

IUPAC5-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid
SMILESO=C(CN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C17H12N2O6S2/c20-12-4-3-9(6-11(12)16(23)24)18-14(21)8-19-15(22)13(27-17(19)25)7-10-2-1-5-26-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7-
InChIKeyISVWLOBXHCJCHX-QPEQYQDCSA-N
MW404.43 g/mol
LogP2.83
Rot. Bonds5

About 5-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid

5-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 6226344) has the molecular formula C17H12N2O6S2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 5-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid
PubChem CID6226344
Molecular FormulaC17H12N2O6S2
Molecular Weight404.43 g/mol
Exact Mass404.01
IUPAC Name5-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid
SMILESO=C(CN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C17H12N2O6S2/c20-12-4-3-9(6-11(12)16(23)24)18-14(21)8-19-15(22)13(27-17(19)25)7-10-2-1-5-26-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7-
InChIKeyISVWLOBXHCJCHX-QPEQYQDCSA-N
XLogP2.83
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)propanamido)benzoic acid
CID 1584557
(E)-3-(2-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)acetamido)benzoic acid
CID 2067498
3-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1632310
5-hydroxy-2-({4-[(5E)-4-oxo-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}amino)benzoic acid
CID 17578811
2-hydroxy-5-[4-[(5Z)-4-oxo-5-(2-thienylmethylene)-2-thioxo-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 5765635
4-({[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl}amino)-2-hydroxybenzoic acid
CID 6225958
2-({[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl}amino)-5-hydroxybenzoic acid
CID 6226480
5-hydroxy-2-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 6227369
2-hydroxy-5-({2-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]propanoyl}amino)benzoic acid
CID 17578728
5-({3-[(5E)-5-(4-fluorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl}amino)-2-hydroxybenzoic acid
CID 17579037
2-hydroxy-4-({3-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]propanoyl}amino)benzoic acid
CID 2049024
2-hydroxy-5-[3-[(5Z)-4-oxo-5-(2-thienylmethylene)-2-thioxo-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 1603816

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid (CID 6226344) is 5-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid is O=C(CN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid?
The InChIKey is ISVWLOBXHCJCHX-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H12N2O6S2/c20-12-4-3-9(6-11(12)16(23)24)18-14(21)8-19-15(22)13(27-17(19)25)7-10-2-1-5-26-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7-.
What are the key properties of 5-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid?
5-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 404.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 6226344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).