2-[2-(but-2-en-2-ylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetate

C9H12N3O3S- — CID 135474895

IUPAC2-[2-(but-2-en-2-ylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCC=C(C)NN=C1NC(=O)C(CC(=O)[O-])S1
InChIInChI=1S/C9H13N3O3S/c1-3-5(2)11-12-9-10-8(15)6(16-9)4-7(13)14/h3,6,11H,4H2,1-2H3,(H,13,14)(H,10,12,15)/p-1
InChIKeyMVZLCNNKPAHYTA-UHFFFAOYSA-M
MW242.28 g/mol
LogP-0.86
Rot. Bonds4

About 2-[2-(but-2-en-2-ylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetate

2-[2-(but-2-en-2-ylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 135474895) has the molecular formula C9H12N3O3S- and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-[2-(but-2-en-2-ylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name2-[2-(but-2-en-2-ylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetate
PubChem CID135474895
Molecular FormulaC9H12N3O3S-
Molecular Weight242.28 g/mol
Exact Mass242.06
IUPAC Name2-[2-(but-2-en-2-ylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCC=C(C)NN=C1NC(=O)C(CC(=O)[O-])S1
InChIInChI=1S/C9H13N3O3S/c1-3-5(2)11-12-9-10-8(15)6(16-9)4-7(13)14/h3,6,11H,4H2,1-2H3,(H,13,14)(H,10,12,15)/p-1
InChIKeyMVZLCNNKPAHYTA-UHFFFAOYSA-M
XLogP-0.86
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 5-0.86
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-[(2Z,5R)-2-[(Z)-butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135568896
N-ethyl-2-[(2Z,5S)-4-oxo-2-(prop-1-en-2-ylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135828139
2-[2-(cyclopenten-1-ylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135506764
2-[(2E,5S)-2-(acetylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-bromophenyl)acetamide
CID 135725374
2-[(2E,5S)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135830969
2-[(2Z,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135831017
2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135927839
2-[(2Z,5S)-2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135608711
2-[(2E,5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135852241
2-[(2Z,5R)-2-[(Z)-1-(furan-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135568863
2-[(2E,5S)-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135852167
2-[(2E)-2-[(E)-(3-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 142410381

Frequently Asked Questions

What is the IUPAC name of 2-[2-(but-2-en-2-ylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of 2-[2-(but-2-en-2-ylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetate (CID 135474895) is 2-[2-(but-2-en-2-ylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for 2-[2-(but-2-en-2-ylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for 2-[2-(but-2-en-2-ylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetate is CC=C(C)NN=C1NC(=O)C(CC(=O)[O-])S1.
What is the InChIKey of 2-[2-(but-2-en-2-ylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is MVZLCNNKPAHYTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13N3O3S/c1-3-5(2)11-12-9-10-8(15)6(16-9)4-7(13)14/h3,6,11H,4H2,1-2H3,(H,13,14)(H,10,12,15)/p-1.
What are the key properties of 2-[2-(but-2-en-2-ylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetate?
2-[2-(but-2-en-2-ylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 242.28 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(but-2-en-2-ylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 135474895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).