2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C12H12IN3O3S — CID 135399232

IUPAC2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=NN=C2NC(=O)CS2)cc(I)c1O
InChIInChI=1S/C12H12IN3O3S/c1-2-19-9-4-7(3-8(13)11(9)18)5-14-16-12-15-10(17)6-20-12/h3-5,18H,2,6H2,1H3,(H,15,16,17)
InChIKeyZJTVVKFZOGYYDR-UHFFFAOYSA-N
MW405.22 g/mol
LogP1.95
Rot. Bonds4

About 2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135399232) has the molecular formula C12H12IN3O3S and a molecular weight of 405.22 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135399232
Molecular FormulaC12H12IN3O3S
Molecular Weight405.22 g/mol
Exact Mass404.96
IUPAC Name2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=NN=C2NC(=O)CS2)cc(I)c1O
InChIInChI=1S/C12H12IN3O3S/c1-2-19-9-4-7(3-8(13)11(9)18)5-14-16-12-15-10(17)6-20-12/h3-5,18H,2,6H2,1H3,(H,15,16,17)
InChIKeyZJTVVKFZOGYYDR-UHFFFAOYSA-N
XLogP1.95
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-Dimethoxybenzylidene)hydrazono] thiazolidin-4-one
CID 135454338
(Z)-2-((Z)-(4-Ethoxy-3-methoxybenzoylidine)hydrazono)thiazolidine-4-one (17)
CID 136161879
(2E)-2-{(2E)-[4-(benzyloxy)-3-methoxybenzylidene]hydrazinylidene}-1,3-thiazolidin-4-one
CID 135628897
2-[(3,4,5-Trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135443957
(2Z)-5-benzyl-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135460516
(E)-2-(2-(4-hydroxy-3-methoxybenzylidene)hydrazinyl)-5-phenylthiazol-4(5H)-one
CID 135510949
4-Hydroxy-3,5-dimethoxybenzaldehyde (4-oxo-1,3-thiazolidin-2-ylidene)hydrazone
CID 135519180
(Z)-2-((Z)-(4-(Dimethyl amino)benzylodine)hydrazono)thiazolidine-4-one (12)
CID 135572138
2-[(2E)-2-(2,3-dimethoxybenzylidene)hydrazinyl]-1,3-thiazol-4(5H)-one
CID 135641784
(2Z)-2-[(E)-(3-methoxy-4-phenoxy-phenyl)methylenehydrazono]thiazolidin-4-one
CID 135511258
(2Z)-2-[(2E)-{3-ethoxy-4-[(4-fluorobenzyl)oxy]benzylidene}hydrazinylidene]-1,3-thiazolidin-4-one
CID 135404066
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 138376662

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135399232) is 2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCOc1cc(C=NN=C2NC(=O)CS2)cc(I)c1O.
What is the InChIKey of 2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is ZJTVVKFZOGYYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O3S/c1-2-19-9-4-7(3-8(13)11(9)18)5-14-16-12-15-10(17)6-20-12/h3-5,18H,2,6H2,1H3,(H,15,16,17).
What are the key properties of 2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 405.22 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135399232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).