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

C13H12N4O5S — CID 135591001

IUPAC2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(=N/N=C1\NC(=O)C(CC(=O)O)S1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N4O5S/c1-7(8-2-4-9(5-3-8)17(21)22)15-16-13-14-12(20)10(23-13)6-11(18)19/h2-5,10H,6H2,1H3,(H,18,19)(H,14,16,20)
InChIKeyGAQIQUXIXFUGAG-UHFFFAOYSA-N
MW336.33 g/mol
LogP1.38
Rot. Bonds5

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

2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135591001) has the molecular formula C13H12N4O5S and a molecular weight of 336.33 g/mol. Its IUPAC name is 2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135591001
Molecular FormulaC13H12N4O5S
Molecular Weight336.33 g/mol
Exact Mass336.05
IUPAC Name2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(=N/N=C1\NC(=O)C(CC(=O)O)S1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N4O5S/c1-7(8-2-4-9(5-3-8)17(21)22)15-16-13-14-12(20)10(23-13)6-11(18)19/h2-5,10H,6H2,1H3,(H,18,19)(H,14,16,20)
InChIKeyGAQIQUXIXFUGAG-UHFFFAOYSA-N
XLogP1.38
TPSA134.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135591001) is 2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CC(=N/N=C1\NC(=O)C(CC(=O)O)S1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is GAQIQUXIXFUGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5S/c1-7(8-2-4-9(5-3-8)17(21)22)15-16-13-14-12(20)10(23-13)6-11(18)19/h2-5,10H,6H2,1H3,(H,18,19)(H,14,16,20).
What are the key properties of 2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 336.33 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135591001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).