2-hydroxy-4-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

C18H14N2O5S3 — CID 2049024

IUPAC2-hydroxy-4-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
SMILESO=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C18H14N2O5S3/c21-13-8-10(3-4-12(13)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-
InChIKeyGJGMJRRUVUZYCV-ZROIWOOFSA-N
MW434.52 g/mol
LogP3.38
Rot. Bonds6

About 2-hydroxy-4-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

2-hydroxy-4-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (PubChem CID 2049024) has the molecular formula C18H14N2O5S3 and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-hydroxy-4-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
PubChem CID2049024
Molecular FormulaC18H14N2O5S3
Molecular Weight434.52 g/mol
Exact Mass434.01
IUPAC Name2-hydroxy-4-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
SMILESO=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C18H14N2O5S3/c21-13-8-10(3-4-12(13)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-
InChIKeyGJGMJRRUVUZYCV-ZROIWOOFSA-N
XLogP3.38
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-hydroxy-4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 2286812
2-Hydroxy-4-(4-(5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino)benzoic acid
CID 2914104
2-Hydroxy-4-({3-[5-(2-methoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoyl}amino)benzoic acid
CID 2264352
4-[4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-2-hydroxybenzoic acid
CID 6226024
4-({4-[4-Oxo-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}amino)benzoic acid
CID 1584593
4-({3-[4-Oxo-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]propanoyl}amino)benzoic acid
CID 1565446
4-({4-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}amino)benzoic acid
CID 1584595
4-({[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl}amino)-2-hydroxybenzoic acid
CID 6225958
4-({3-[(5Z)-5-(4-fluorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl}amino)-2-hydroxybenzoic acid
CID 6236537
2-hydroxy-5-({2-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]propanoyl}amino)benzoic acid
CID 17578728
4-[3-(4-Oxo-5-thiophen-2-ylmethylene-2-thioxo-thiazolidin-3-yl)-propionylamino]-benzoic acid
CID 1565449
2-hydroxy-5-[4-[(5Z)-4-oxo-5-(2-thienylmethylene)-2-thioxo-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 5765635

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (CID 2049024) is 2-hydroxy-4-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 2-hydroxy-4-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
The InChIKey is GJGMJRRUVUZYCV-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H14N2O5S3/c21-13-8-10(3-4-12(13)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-hydroxy-4-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
2-hydroxy-4-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid has a molecular weight of 434.52 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 2049024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).