2-[(2E,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C13H19N3O3S — CID 135831019

IUPAC2-[(2E,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
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)/b15-9-/t8?,10-/m1/s1
InChIKeyXWHHCWIAASAVHJ-NQYVCRDFSA-N
MW297.38 g/mol
LogP2.00
Rot. Bonds4

About 2-[(2E,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2E,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135831019) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[(2E,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135831019
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-[(2E,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
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)/b15-9-/t8?,10-/m1/s1
InChIKeyXWHHCWIAASAVHJ-NQYVCRDFSA-N
XLogP2.00
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.00
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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Related Compounds

2-[(2Z,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135831017
2-[(2Z,5S)-2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135608711
2-[(2Z,5S)-2-[(Z)-1-(1-adamantyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136892736
2-[2-(nonan-5-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135515784
2-[(2E)-2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135753305
2-[(2E,5R)-2-(cyclooctylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135589748
2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135813235
(2Z)-5-butyl-2-(cyclohexylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135413844
2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135531551
2-[(2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135845629
2-[(2Z)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135897268
2-[(2Z,5S)-2-[(Z)-1-(4-cyclohexylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135883752

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135831019) is 2-[(2E,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCC1CCC(=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)CC1.
What is the InChIKey of 2-[(2E,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is XWHHCWIAASAVHJ-NQYVCRDFSA-N. 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)/b15-9-/t8?,10-/m1/s1.
What are the key properties of 2-[(2E,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 297.38 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135831019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).