5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid

C17H11N3O5S — CID 135634696

IUPAC5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
SMILESO=C1N/C(=N\c2cc(C(=O)O)cc(C(=O)O)c2)S/C1=C\c1cccnc1
InChIInChI=1S/C17H11N3O5S/c21-14-13(4-9-2-1-3-18-8-9)26-17(20-14)19-12-6-10(15(22)23)5-11(7-12)16(24)25/h1-8H,(H,22,23)(H,24,25)(H,19,20,21)/b13-4-
InChIKeyLROIBNKBYONOHV-PQMHYQBVSA-N
MW369.36 g/mol
LogP2.37
Rot. Bonds4

About 5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid

5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid (PubChem CID 135634696) has the molecular formula C17H11N3O5S and a molecular weight of 369.36 g/mol. Its IUPAC name is 5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
PubChem CID135634696
Molecular FormulaC17H11N3O5S
Molecular Weight369.36 g/mol
Exact Mass369.04
IUPAC Name5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
SMILESO=C1N/C(=N\c2cc(C(=O)O)cc(C(=O)O)c2)S/C1=C\c1cccnc1
InChIInChI=1S/C17H11N3O5S/c21-14-13(4-9-2-1-3-18-8-9)26-17(20-14)19-12-6-10(15(22)23)5-11(7-12)16(24)25/h1-8H,(H,22,23)(H,24,25)(H,19,20,21)/b13-4-
InChIKeyLROIBNKBYONOHV-PQMHYQBVSA-N
XLogP2.37
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-[[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135523499
5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834610
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 137064790
(5E)-2-(4-chloro-3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135481588
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135486553
5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834631
4-[[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135886653
2-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765930
(5Z)-2-(4-ethoxyphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135844663
(5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135834441
2-(2-chlorophenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135481279
methyl 4-[(Z)-(4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135529543

Frequently Asked Questions

What is the IUPAC name of 5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid (CID 135634696) is 5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid is O=C1N/C(=N\c2cc(C(=O)O)cc(C(=O)O)c2)S/C1=C\c1cccnc1.
What is the InChIKey of 5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is LROIBNKBYONOHV-PQMHYQBVSA-N. The full InChI is InChI=1S/C17H11N3O5S/c21-14-13(4-9-2-1-3-18-8-9)26-17(20-14)19-12-6-10(15(22)23)5-11(7-12)16(24)25/h1-8H,(H,22,23)(H,24,25)(H,19,20,21)/b13-4-.
What are the key properties of 5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 369.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 135634696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).