2-[(2E)-4-oxo-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid

C15H17N3O4S — CID 135461315

IUPAC2-[(2E)-4-oxo-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)Oc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C15H17N3O4S/c1-9(2)22-11-5-3-10(4-6-11)8-16-18-15-17-14(21)12(23-15)7-13(19)20/h3-6,8-9,12H,7H2,1-2H3,(H,19,20)(H,17,18,21)/b16-8+
InChIKeyTZCLAFHHBLUOCC-LZYBPNLTSA-N
MW335.38 g/mol
LogP1.87
Rot. Bonds6

About 2-[(2E)-4-oxo-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid

2-[(2E)-4-oxo-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135461315) has the molecular formula C15H17N3O4S and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-[(2E)-4-oxo-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-4-oxo-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135461315
Molecular FormulaC15H17N3O4S
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC Name2-[(2E)-4-oxo-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)Oc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C15H17N3O4S/c1-9(2)22-11-5-3-10(4-6-11)8-16-18-15-17-14(21)12(23-15)7-13(19)20/h3-6,8-9,12H,7H2,1-2H3,(H,19,20)(H,17,18,21)/b16-8+
InChIKeyTZCLAFHHBLUOCC-LZYBPNLTSA-N
XLogP1.87
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-{[1-(3-Fluoro-4-methoxy-phenyl)-eth-(E)-ylidene]-hydrazono}-4-oxo-[1,3]thiazinane-6-carboxylic acid
CID 135433248
2-{[1-(4-Methoxy-phenyl)-eth-(E)-ylidene]-hydrazono}-4-oxo-[1,3]thiazinane-6-carboxylic acid
CID 135521544
2-{N'-[1-(4-Methoxy-phenyl)-meth-(E)-ylidene]-hydrazino}-4-oxo-5,6-dihydro-4H-[1,3]thiazine-6-carboxylic acid
CID 135521514
N-carbamoyl-2-[(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135541133
2-{(2Z)-2-[(2E)-(4-methoxybenzylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}-N-(propan-2-yl)acetamide
CID 135439797
N-butyl-2-((E)-2-((E)-(4-methoxybenzylidene)hydrazono)-4-oxothiazolidin-5-yl)acetamide
CID 135541109
[(2Z)-4-oxo-2-{(2E)-[4-(propan-2-yloxy)benzylidene]hydrazinylidene}-1,3-thiazolidin-5-yl]acetic acid
CID 135650291
{(2E)-2-[(2E)-{4-[(2-fluorobenzyl)oxy]-3-methoxybenzylidene}hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135470672
2-{2-[(1E)-2-(4-methoxyphenyl)-1-azavinyl]-5-oxo-4H,6H-1,3,4-thiadiazin-6-yl}a cetic acid
CID 9629412
2-((E)-2-((E)-(4-hydroxy-3-methoxybenzylidene)hydrazono)-4-oxothiazolidin-5-yl)acetic acid
CID 135643570
(E)-5-allyl-2-((E)-(4-(benzyloxy)benzylidene)hydrazono)thiazolidin-4-one
CID 135645372
(2Z)-2-[(Z)-(4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one
CID 135713456

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-4-oxo-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-4-oxo-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (CID 135461315) is 2-[(2E)-4-oxo-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-4-oxo-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-4-oxo-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is CC(C)Oc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1.
What is the InChIKey of 2-[(2E)-4-oxo-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is TZCLAFHHBLUOCC-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-9(2)22-11-5-3-10(4-6-11)8-16-18-15-17-14(21)12(23-15)7-13(19)20/h3-6,8-9,12H,7H2,1-2H3,(H,19,20)(H,17,18,21)/b16-8+.
What are the key properties of 2-[(2E)-4-oxo-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-4-oxo-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 335.38 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-4-oxo-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135461315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).