3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C20H16N2O4S — CID 18846386

IUPAC3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C20H16N2O4S/c1-2-10-22-18(24)17(11-13-6-8-16(23)9-7-13)27-20(22)21-15-5-3-4-14(12-15)19(25)26/h2-9,11-12,23H,1,10H2,(H,25,26)/b17-11-,21-20+
InChIKeyIBMPRVWUMIDHFQ-YBLIXAOFSA-N
MW380.43 g/mol
LogP3.88
Rot. Bonds5

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

3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18846386) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18846386
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C20H16N2O4S/c1-2-10-22-18(24)17(11-13-6-8-16(23)9-7-13)27-20(22)21-15-5-3-4-14(12-15)19(25)26/h2-9,11-12,23H,1,10H2,(H,25,26)/b17-11-,21-20+
InChIKeyIBMPRVWUMIDHFQ-YBLIXAOFSA-N
XLogP3.88
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-Methyl-4-oxo-2-thiazolidinylidene)amino]benzoic acid
CID 1209199
3-[(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 2052594
3-{[(2E,5Z)-5-(4-hydroxybenzylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 1854503
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)-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
3-((E)-((Z)-5-(4-(dimethylamino)benzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 7479510
3-[[(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846225
3-((z)-((z)-5-(4-Fluorobenzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 18846250
3-[[(5Z)-3-ethyl-5-[(4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846293
3-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846300
3-[[(5Z)-3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228469

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18846386) is 3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is C=CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is IBMPRVWUMIDHFQ-YBLIXAOFSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-2-10-22-18(24)17(11-13-6-8-16(23)9-7-13)27-20(22)21-15-5-3-4-14(12-15)19(25)26/h2-9,11-12,23H,1,10H2,(H,25,26)/b17-11-,21-20+.
What are the key properties of 3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 380.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18846386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).