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

C18H15N3O3S — CID 27433589

IUPAC2-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C/c2ccncc2)S/C1=N/c1ccccc1C(=O)O
InChIInChI=1S/C18H15N3O3S/c1-2-21-16(22)15(11-12-7-9-19-10-8-12)25-18(21)20-14-6-4-3-5-13(14)17(23)24/h3-11H,2H2,1H3,(H,23,24)/b15-11-,20-18+
InChIKeyIUENDSCTEPWBFT-AHHCQKMLSA-N
MW353.40 g/mol
LogP3.40
Rot. Bonds4

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

2-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 27433589) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID27433589
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name2-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C/c2ccncc2)S/C1=N/c1ccccc1C(=O)O
InChIInChI=1S/C18H15N3O3S/c1-2-21-16(22)15(11-12-7-9-19-10-8-12)25-18(21)20-14-6-4-3-5-13(14)17(23)24/h3-11H,2H2,1H3,(H,23,24)/b15-11-,20-18+
InChIKeyIUENDSCTEPWBFT-AHHCQKMLSA-N
XLogP3.40
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
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

2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27433511
2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 43861339
2-[[(5Z)-3-ethyl-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27433580
2-[[(5Z)-5-benzylidene-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431120
2-[[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431131
(2E,5Z)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 18842834
(5E)-3-ethyl-2-(2-fluorophenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485732
2-[[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27430409
(5E)-5-[(4-bromophenyl)methylidene]-3-ethyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9486949
2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431150
(5E)-3-ethyl-2-(2-methylphenyl)imino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8556773
(5E)-2-(2-chlorophenyl)imino-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8556302

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 2-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 27433589) is 2-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 2-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 2-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C/c2ccncc2)S/C1=N/c1ccccc1C(=O)O.
What is the InChIKey of 2-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is IUENDSCTEPWBFT-AHHCQKMLSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-2-21-16(22)15(11-12-7-9-19-10-8-12)25-18(21)20-14-6-4-3-5-13(14)17(23)24/h3-11H,2H2,1H3,(H,23,24)/b15-11-,20-18+.
What are the key properties of 2-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
2-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 353.40 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 27433589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).