2-[(2Z,5S)-2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate

C15H22N3O3S- — CID 135608711

IUPAC2-[(2Z,5S)-2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCC(C)(C)C1CCC(=N/N=C2/NC(=O)[C@H](CC(=O)[O-])S2)CC1
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)9-4-6-10(7-5-9)17-18-14-16-13(21)11(22-14)8-12(19)20/h9,11H,4-8H2,1-3H3,(H,19,20)(H,16,18,21)/p-1/b17-10-/t9?,11-/m0/s1
InChIKeyBTUTVDJNWMNRMQ-YWPFCDBSSA-M
MW324.43 g/mol
LogP1.31
Rot. Bonds3

About 2-[(2Z,5S)-2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate

2-[(2Z,5S)-2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 135608711) has the molecular formula C15H22N3O3S- and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-[(2Z,5S)-2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name2-[(2Z,5S)-2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
PubChem CID135608711
Molecular FormulaC15H22N3O3S-
Molecular Weight324.43 g/mol
Exact Mass324.14
IUPAC Name2-[(2Z,5S)-2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCC(C)(C)C1CCC(=N/N=C2/NC(=O)[C@H](CC(=O)[O-])S2)CC1
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)9-4-6-10(7-5-9)17-18-14-16-13(21)11(22-14)8-12(19)20/h9,11H,4-8H2,1-3H3,(H,19,20)(H,16,18,21)/p-1/b17-10-/t9?,11-/m0/s1
InChIKeyBTUTVDJNWMNRMQ-YWPFCDBSSA-M
XLogP1.31
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.31
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'}

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Related Compounds

2-[(2Z,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135831017
2-[(2E,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135831019
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
2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135519634
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-[(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
2-[(2E)-2-(cyclohexylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-nitrophenyl)acetamide
CID 86261538
2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135521245
2-[(2Z,5S)-2-(cyclopentylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-[3-[[2-[(2Z,5S)-2-(cyclopentylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetamide
CID 136886862

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5S)-2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of 2-[(2Z,5S)-2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (CID 135608711) is 2-[(2Z,5S)-2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for 2-[(2Z,5S)-2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for 2-[(2Z,5S)-2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is CC(C)(C)C1CCC(=N/N=C2/NC(=O)[C@H](CC(=O)[O-])S2)CC1.
What is the InChIKey of 2-[(2Z,5S)-2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is BTUTVDJNWMNRMQ-YWPFCDBSSA-M. The full InChI is InChI=1S/C15H23N3O3S/c1-15(2,3)9-4-6-10(7-5-9)17-18-14-16-13(21)11(22-14)8-12(19)20/h9,11H,4-8H2,1-3H3,(H,19,20)(H,16,18,21)/p-1/b17-10-/t9?,11-/m0/s1.
What are the key properties of 2-[(2Z,5S)-2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
2-[(2Z,5S)-2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 324.43 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5S)-2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 135608711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).