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

C16H19N3O3S — CID 135438828

IUPAC2-[(2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)(C)c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C16H19N3O3S/c1-16(2,3)11-6-4-10(5-7-11)9-17-19-15-18-14(22)12(23-15)8-13(20)21/h4-7,9,12H,8H2,1-3H3,(H,20,21)(H,18,19,22)/b17-9+
InChIKeyJFDDJSKMDIURAZ-RQZCQDPDSA-N
MW333.41 g/mol
LogP2.38
Rot. Bonds4

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

2-[(2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135438828) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135438828
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name2-[(2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)(C)c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C16H19N3O3S/c1-16(2,3)11-6-4-10(5-7-11)9-17-19-15-18-14(22)12(23-15)8-13(20)21/h4-7,9,12H,8H2,1-3H3,(H,20,21)(H,18,19,22)/b17-9+
InChIKeyJFDDJSKMDIURAZ-RQZCQDPDSA-N
XLogP2.38
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135438828) is 2-[(2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CC(C)(C)c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1.
What is the InChIKey of 2-[(2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is JFDDJSKMDIURAZ-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-16(2,3)11-6-4-10(5-7-11)9-17-19-15-18-14(22)12(23-15)8-13(20)21/h4-7,9,12H,8H2,1-3H3,(H,20,21)(H,18,19,22)/b17-9+.
What are the key properties of 2-[(2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 333.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135438828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).