3-[[(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C19H16N2O4S — CID 18846225

IUPAC3-[[(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1
InChIInChI=1S/C19H16N2O4S/c1-21-17(22)16(10-12-6-8-15(25-2)9-7-12)26-19(21)20-14-5-3-4-13(11-14)18(23)24/h3-11H,1-2H3,(H,23,24)/b16-10-,20-19+
InChIKeyCFXLDPFMEPHVGK-ZDWRFWLISA-N
MW368.41 g/mol
LogP3.63
Rot. Bonds4

About 3-[[(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18846225) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-[[(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18846225
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name3-[[(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1
InChIInChI=1S/C19H16N2O4S/c1-21-17(22)16(10-12-6-8-15(25-2)9-7-12)26-19(21)20-14-5-3-4-13(11-14)18(23)24/h3-11H,1-2H3,(H,23,24)/b16-10-,20-19+
InChIKeyCFXLDPFMEPHVGK-ZDWRFWLISA-N
XLogP3.63
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.63
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

3-{[(2E,5Z)-5-(2-chloro-4,5-dimethoxybenzylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 1845776
3-[(Z)-[(5z)-5-[[2-(2-Hydroxy-2-Oxoethyloxy)phenyl]methylidene]-3-Methyl-4-Oxidanylidene-1,3-Thiazolidin-2-Ylidene]amino]benzoic Acid
CID 5766626
4-((5-(3-Ethoxy-4-hydroxybenzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 1231102
(Z)-3-(3-(5-(4-methoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanamido)benzoic acid
CID 2046323
4-({3-Methyl-5-[(5-methyl-2-furyl)methylene]-4-oxo-1,3-thiazolidin-2-ylidene}amino)benzoic acid
CID 1231090
3-{[(2E,5Z)-5-(4-hydroxybenzylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 1854503
(E)-4-((3-allyl-5-(4-ethoxybenzyl)-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 2875654
3-[[(5Z)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 5766620
3-{[(2E,5Z)-5-(4-hydroxy-3-methoxybenzylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 5766622
3-{[(2E,5Z)-3-methyl-4-oxo-5-(3,4,5-trimethoxybenzylidene)-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 5766625
3-{[(2E,5Z)-5-(3,4-dimethoxybenzylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 5766628
3-{[(2E,5Z)-5-(2-methoxybenzylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 6975033

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18846225) is 3-[[(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is COc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1.
What is the InChIKey of 3-[[(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is CFXLDPFMEPHVGK-ZDWRFWLISA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-21-17(22)16(10-12-6-8-15(25-2)9-7-12)26-19(21)20-14-5-3-4-13(11-14)18(23)24/h3-11H,1-2H3,(H,23,24)/b16-10-,20-19+.
What are the key properties of 3-[[(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 368.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18846225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).