2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C19H17N3O6S — CID 135501776

IUPAC2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(/C=N\N=C2/SC(CC(=O)O)C(=O)N2c2ccc(O)cc2)ccc1O
InChIInChI=1S/C19H17N3O6S/c1-28-15-8-11(2-7-14(15)24)10-20-21-19-22(12-3-5-13(23)6-4-12)18(27)16(29-19)9-17(25)26/h2-8,10,16,23-24H,9H2,1H3,(H,25,26)/b20-10-,21-19-
InChIKeyJTEXOMRXEJFSAL-WOFBEQEUSA-N
MW415.43 g/mol
LogP2.42
Rot. Bonds6

About 2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135501776) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is 2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135501776
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC Name2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(/C=N\N=C2/SC(CC(=O)O)C(=O)N2c2ccc(O)cc2)ccc1O
InChIInChI=1S/C19H17N3O6S/c1-28-15-8-11(2-7-14(15)24)10-20-21-19-22(12-3-5-13(23)6-4-12)18(27)16(29-19)9-17(25)26/h2-8,10,16,23-24H,9H2,1H3,(H,25,26)/b20-10-,21-19-
InChIKeyJTEXOMRXEJFSAL-WOFBEQEUSA-N
XLogP2.42
TPSA132.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-Hydroxybenzylidene)hydrazono]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135433298
[2-[(3,4-Dimethoxy-benzylidene)-hydrazono]-3-(4-hydroxy-phenyl)-4-oxo-thiazolidin-5-yl]-acetic acid
CID 5804870
2-[[(4-Methoxyphenyl)methylene]hydrazono]-4-oxo-3-phenyl-5-thiazolidineacetic acid
CID 9600068
(2Z,5Z)-2-(2,2-dimethylhydrazono)-5-(4-hydroxy-3-methoxybenzylidene)-3-phenylthiazolidin-4-one
CID 46237828
N-(2-fluorophenyl)-2-[3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135460514
2-[2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135496476
2-((E)-2-((E)-(4-(dimethylamino)benzylidene)hydrazono)-3-(4-hydroxyphenyl)-4-oxothiazolidin-5-yl)acetic acid
CID 5348494
3-(3,4-Dimethoxybenzyl)-2-[(4-methoxyphenyl)imino]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 2936474
{3-(4-Hydroxyphenyl)-2-[(4-methoxybenzylidene)hydrazono]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 5729076
{2-[(2,4-Dimethoxybenzylidene)hydrazono]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl}acetic acid
CID 9600067
(2E)-2-[(2E)-(4-hydroxy-3-methoxybenzylidene)hydrazinylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one
CID 135438890
3-(2-(3,4-Dimethoxyphenyl)ethyl)-4-oxo-2-(phenylimino)-5-thiazolidineacetic acid
CID 3051813

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135501776) is 2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1cc(/C=N\N=C2/SC(CC(=O)O)C(=O)N2c2ccc(O)cc2)ccc1O.
What is the InChIKey of 2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is JTEXOMRXEJFSAL-WOFBEQEUSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-28-15-8-11(2-7-14(15)24)10-20-21-19-22(12-3-5-13(23)6-4-12)18(27)16(29-19)9-17(25)26/h2-8,10,16,23-24H,9H2,1H3,(H,25,26)/b20-10-,21-19-.
What are the key properties of 2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 415.43 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135501776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).