2-[(2Z,5R)-2-[(Z)-butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate

C9H12N3O3S- — CID 135568896

IUPAC2-[(2Z,5R)-2-[(Z)-butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCC/C(C)=N\N=C1\NC(=O)[C@@H](CC(=O)[O-])S1
InChIInChI=1S/C9H13N3O3S/c1-3-5(2)11-12-9-10-8(15)6(16-9)4-7(13)14/h6H,3-4H2,1-2H3,(H,13,14)(H,10,12,15)/p-1/b11-5-/t6-/m1/s1
InChIKeyDFIQZUIFUUDGGC-XDELZERXSA-M
MW242.28 g/mol
LogP-0.50
Rot. Bonds4

About 2-[(2Z,5R)-2-[(Z)-butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate

2-[(2Z,5R)-2-[(Z)-butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 135568896) has the molecular formula C9H12N3O3S- and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-[(2Z,5R)-2-[(Z)-butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name2-[(2Z,5R)-2-[(Z)-butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
PubChem CID135568896
Molecular FormulaC9H12N3O3S-
Molecular Weight242.28 g/mol
Exact Mass242.06
IUPAC Name2-[(2Z,5R)-2-[(Z)-butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCC/C(C)=N\N=C1\NC(=O)[C@@H](CC(=O)[O-])S1
InChIInChI=1S/C9H13N3O3S/c1-3-5(2)11-12-9-10-8(15)6(16-9)4-7(13)14/h6H,3-4H2,1-2H3,(H,13,14)(H,10,12,15)/p-1/b11-5-/t6-/m1/s1
InChIKeyDFIQZUIFUUDGGC-XDELZERXSA-M
XLogP-0.50
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
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'}

Analyze 2-[(2Z,5R)-2-[(Z)-butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate with MolForge

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Related Compounds

2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135927839
2-[(2Z,5R)-4-oxo-2-[(Z)-1-(4-propoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135611303
2-[(2Z,5R)-2-[(Z)-1-(furan-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135568863
2-[(2Z,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135831017
2-[(2E)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135666051
2-[(5S)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dibromophenyl)acetamide
CID 137195599
2-[2-(but-2-en-2-ylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135474895
2-[(2Z,5S)-2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135608711
2-[(2Z,5S)-2-[(Z)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135851813
2-[(2E,5S)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135830969
2-[(2Z)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135897268
2-[(2E,5R)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135764306

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5R)-2-[(Z)-butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of 2-[(2Z,5R)-2-[(Z)-butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (CID 135568896) is 2-[(2Z,5R)-2-[(Z)-butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for 2-[(2Z,5R)-2-[(Z)-butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for 2-[(2Z,5R)-2-[(Z)-butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is CC/C(C)=N\N=C1\NC(=O)[C@@H](CC(=O)[O-])S1.
What is the InChIKey of 2-[(2Z,5R)-2-[(Z)-butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is DFIQZUIFUUDGGC-XDELZERXSA-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/h6H,3-4H2,1-2H3,(H,13,14)(H,10,12,15)/p-1/b11-5-/t6-/m1/s1.
What are the key properties of 2-[(2Z,5R)-2-[(Z)-butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
2-[(2Z,5R)-2-[(Z)-butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 242.28 g/mol, XLogP of -0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5R)-2-[(Z)-butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 135568896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).