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

C18H14N2O6S2 — CID 6237339

IUPAC2-[3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid
SMILESO=C(CCN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C18H14N2O6S2/c21-10-3-4-13(12(8-10)17(24)25)19-15(22)5-6-20-16(23)14(28-18(20)26)9-11-2-1-7-27-11/h1-4,7-9,21H,5-6H2,(H,19,22)(H,24,25)/b14-9-
InChIKeyGGMJGWNITMLLIV-ZROIWOOFSA-N
MW418.45 g/mol
LogP3.22
Rot. Bonds6

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

2-[3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid (PubChem CID 6237339) has the molecular formula C18H14N2O6S2 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid
PubChem CID6237339
Molecular FormulaC18H14N2O6S2
Molecular Weight418.45 g/mol
Exact Mass418.03
IUPAC Name2-[3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid
SMILESO=C(CCN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C18H14N2O6S2/c21-10-3-4-13(12(8-10)17(24)25)19-15(22)5-6-20-16(23)14(28-18(20)26)9-11-2-1-7-27-11/h1-4,7-9,21H,5-6H2,(H,19,22)(H,24,25)/b14-9-
InChIKeyGGMJGWNITMLLIV-ZROIWOOFSA-N
XLogP3.22
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.22
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

4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
CID 4273185
4-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
CID 2026565
2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 1232118
5-[3-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 7642658
4-[3-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]-2-hydroxybenzoic acid
CID 4898394
2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid
CID 6222066
4-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 6227048
5-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid
CID 61405950
3-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)propanamide
CID 46924342
3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2093025
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 6225276
4-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 2447993

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid?
The IUPAC name of 2-[3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid (CID 6237339) is 2-[3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid is O=C(CCN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 2-[3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid?
The InChIKey is GGMJGWNITMLLIV-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H14N2O6S2/c21-10-3-4-13(12(8-10)17(24)25)19-15(22)5-6-20-16(23)14(28-18(20)26)9-11-2-1-7-27-11/h1-4,7-9,21H,5-6H2,(H,19,22)(H,24,25)/b14-9-.
What are the key properties of 2-[3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid?
2-[3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid has a molecular weight of 418.45 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid is sourced from PubChem (CID 6237339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).