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

C16H11N3O3S — CID 135886653

IUPAC4-[[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C1N/C(=N\c2ccc(C(=O)O)cc2)S/C1=C\c1ccncc1
InChIInChI=1S/C16H11N3O3S/c20-14-13(9-10-5-7-17-8-6-10)23-16(19-14)18-12-3-1-11(2-4-12)15(21)22/h1-9H,(H,21,22)(H,18,19,20)/b13-9-
InChIKeyOALZRQKMSHQRND-LCYFTJDESA-N
MW325.35 g/mol
LogP2.67
Rot. Bonds3

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

4-[[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135886653) has the molecular formula C16H11N3O3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 4-[[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID135886653
Molecular FormulaC16H11N3O3S
Molecular Weight325.35 g/mol
Exact Mass325.05
IUPAC Name4-[[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C1N/C(=N\c2ccc(C(=O)O)cc2)S/C1=C\c1ccncc1
InChIInChI=1S/C16H11N3O3S/c20-14-13(9-10-5-7-17-8-6-10)23-16(19-14)18-12-3-1-11(2-4-12)15(21)22/h1-9H,(H,21,22)(H,18,19,20)/b13-9-
InChIKeyOALZRQKMSHQRND-LCYFTJDESA-N
XLogP2.67
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135593739
(5Z)-2-(4-bromophenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 135504595
2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 135461464
4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135827851
methyl 4-[[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166136
5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135634696
4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766142
4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135628013
4-[[(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135567857
2-(4-hydroxyphenyl)imino-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135486601
methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766175
(5E)-5-benzylidene-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137063495

Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135886653) is 4-[[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid is O=C1N/C(=N\c2ccc(C(=O)O)cc2)S/C1=C\c1ccncc1.
What is the InChIKey of 4-[[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is OALZRQKMSHQRND-LCYFTJDESA-N. The full InChI is InChI=1S/C16H11N3O3S/c20-14-13(9-10-5-7-17-8-6-10)23-16(19-14)18-12-3-1-11(2-4-12)15(21)22/h1-9H,(H,21,22)(H,18,19,20)/b13-9-.
What are the key properties of 4-[[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 325.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135886653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).