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

C16H19N3O4S — CID 135650302

IUPAC2-[(2E)-4-oxo-2-[(Z)-1-(4-propan-2-yloxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESC/C(=N/N=C1\NC(=O)C(CC(=O)O)S1)c1ccc(OC(C)C)cc1
InChIInChI=1S/C16H19N3O4S/c1-9(2)23-12-6-4-11(5-7-12)10(3)18-19-16-17-15(22)13(24-16)8-14(20)21/h4-7,9,13H,8H2,1-3H3,(H,20,21)(H,17,19,22)/b18-10-
InChIKeyAJUFRNLOQAHIQY-ZDLGFXPLSA-N
MW349.41 g/mol
LogP2.26
Rot. Bonds6

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

2-[(2E)-4-oxo-2-[(Z)-1-(4-propan-2-yloxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135650302) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[(2E)-4-oxo-2-[(Z)-1-(4-propan-2-yloxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-4-oxo-2-[(Z)-1-(4-propan-2-yloxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135650302
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name2-[(2E)-4-oxo-2-[(Z)-1-(4-propan-2-yloxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESC/C(=N/N=C1\NC(=O)C(CC(=O)O)S1)c1ccc(OC(C)C)cc1
InChIInChI=1S/C16H19N3O4S/c1-9(2)23-12-6-4-11(5-7-12)10(3)18-19-16-17-15(22)13(24-16)8-14(20)21/h4-7,9,13H,8H2,1-3H3,(H,20,21)(H,17,19,22)/b18-10-
InChIKeyAJUFRNLOQAHIQY-ZDLGFXPLSA-N
XLogP2.26
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-4-oxo-2-[(Z)-1-(4-propan-2-yloxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-4-oxo-2-[(Z)-1-(4-propan-2-yloxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (CID 135650302) is 2-[(2E)-4-oxo-2-[(Z)-1-(4-propan-2-yloxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-4-oxo-2-[(Z)-1-(4-propan-2-yloxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-4-oxo-2-[(Z)-1-(4-propan-2-yloxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is C/C(=N/N=C1\NC(=O)C(CC(=O)O)S1)c1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[(2E)-4-oxo-2-[(Z)-1-(4-propan-2-yloxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is AJUFRNLOQAHIQY-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-9(2)23-12-6-4-11(5-7-12)10(3)18-19-16-17-15(22)13(24-16)8-14(20)21/h4-7,9,13H,8H2,1-3H3,(H,20,21)(H,17,19,22)/b18-10-.
What are the key properties of 2-[(2E)-4-oxo-2-[(Z)-1-(4-propan-2-yloxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-4-oxo-2-[(Z)-1-(4-propan-2-yloxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 349.41 g/mol, XLogP of 2.26, 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-[(Z)-1-(4-propan-2-yloxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135650302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).