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

C13H18N3O3S- — CID 135831017

IUPAC2-[(2Z,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCCC1CCC(=N/N=C2/NC(=O)[C@@H](CC(=O)[O-])S2)CC1
InChIInChI=1S/C13H19N3O3S/c1-2-8-3-5-9(6-4-8)15-16-13-14-12(19)10(20-13)7-11(17)18/h8,10H,2-7H2,1H3,(H,17,18)(H,14,16,19)/p-1/b15-9-/t8?,10-/m1/s1
InChIKeyXWHHCWIAASAVHJ-NQYVCRDFSA-M
MW296.37 g/mol
LogP0.67
Rot. Bonds4

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

2-[(2Z,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 135831017) has the molecular formula C13H18N3O3S- and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[(2Z,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name2-[(2Z,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
PubChem CID135831017
Molecular FormulaC13H18N3O3S-
Molecular Weight296.37 g/mol
Exact Mass296.11
IUPAC Name2-[(2Z,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCCC1CCC(=N/N=C2/NC(=O)[C@@H](CC(=O)[O-])S2)CC1
InChIInChI=1S/C13H19N3O3S/c1-2-8-3-5-9(6-4-8)15-16-13-14-12(19)10(20-13)7-11(17)18/h8,10H,2-7H2,1H3,(H,17,18)(H,14,16,19)/p-1/b15-9-/t8?,10-/m1/s1
InChIKeyXWHHCWIAASAVHJ-NQYVCRDFSA-M
XLogP0.67
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.67
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-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate with MolForge

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Related Compounds

2-[(2E,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135831019
2-[(2Z,5S)-2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135608711
2-[(2Z,5R)-2-[(Z)-butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135568896
2-[(2E,5R)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135764306
(2Z)-5-butyl-2-(cyclohexylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135413844
2-[(2Z,5S)-2-[(Z)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135851813
2-[2-(but-2-en-2-ylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135474895
2-[(2E,5S)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135830969
2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-iodophenyl)acetamide
CID 135532243
2-[(2Z,5R)-4-oxo-2-[(Z)-1-(4-propoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135611303
2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135927839
2-[(2E,5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135852241

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of 2-[(2Z,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (CID 135831017) is 2-[(2Z,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for 2-[(2Z,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for 2-[(2Z,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is CCC1CCC(=N/N=C2/NC(=O)[C@@H](CC(=O)[O-])S2)CC1.
What is the InChIKey of 2-[(2Z,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is XWHHCWIAASAVHJ-NQYVCRDFSA-M. The full InChI is InChI=1S/C13H19N3O3S/c1-2-8-3-5-9(6-4-8)15-16-13-14-12(19)10(20-13)7-11(17)18/h8,10H,2-7H2,1H3,(H,17,18)(H,14,16,19)/p-1/b15-9-/t8?,10-/m1/s1.
What are the key properties of 2-[(2Z,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
2-[(2Z,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 296.37 g/mol, XLogP of 0.67, 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-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 135831017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).