3-cyclohexyl-2-cyclohexylimino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one

C30H44N2O2S — CID 3289532

IUPAC3-cyclohexyl-2-cyclohexylimino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H44N2O2S/c1-29(2,3)23-17-20(18-24(26(23)33)30(4,5)6)19-25-27(34)32(22-15-11-8-12-16-22)28(35-25)31-21-13-9-7-10-14-21/h17-19,21-22,33H,7-16H2,1-6H3/b25-19?,31-28-
InChIKeyASTLKRWXECIQEF-VQTMMVLZSA-N
MW496.76 g/mol
LogP7.92
Rot. Bonds3

About 3-cyclohexyl-2-cyclohexylimino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one

3-cyclohexyl-2-cyclohexylimino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 3289532) has the molecular formula C30H44N2O2S and a molecular weight of 496.76 g/mol. Its IUPAC name is 3-cyclohexyl-2-cyclohexylimino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-cyclohexyl-2-cyclohexylimino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID3289532
Molecular FormulaC30H44N2O2S
Molecular Weight496.76 g/mol
Exact Mass496.31
IUPAC Name3-cyclohexyl-2-cyclohexylimino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H44N2O2S/c1-29(2,3)23-17-20(18-24(26(23)33)30(4,5)6)19-25-27(34)32(22-15-11-8-12-16-22)28(35-25)31-21-13-9-7-10-14-21/h17-19,21-22,33H,7-16H2,1-6H3/b25-19?,31-28-
InChIKeyASTLKRWXECIQEF-VQTMMVLZSA-N
XLogP7.92
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.76
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-2-cyclohexylimino-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3294511
(5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18936379
5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 3985975
3-cyclohexyl-2-cyclohexylimino-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3946384
3-cyclohexyl-2-cyclohexylimino-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4017105
3-cyclohexyl-2-cyclohexylimino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 3946456
3-cyclohexyl-2-cyclohexylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 5201501
2-[4-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid
CID 6082139
3-cyclohexyl-2-cyclohexylimino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 3919531
(5Z)-3-cyclohexyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126088302
3-cyclohexyl-2-cyclohexylimino-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3672696
5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 4313042

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-cyclohexylimino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-cyclohexyl-2-cyclohexylimino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 3289532) is 3-cyclohexyl-2-cyclohexylimino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-cyclohexyl-2-cyclohexylimino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-cyclohexyl-2-cyclohexylimino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is CC(C)(C)c1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-cyclohexyl-2-cyclohexylimino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is ASTLKRWXECIQEF-VQTMMVLZSA-N. The full InChI is InChI=1S/C30H44N2O2S/c1-29(2,3)23-17-20(18-24(26(23)33)30(4,5)6)19-25-27(34)32(22-15-11-8-12-16-22)28(35-25)31-21-13-9-7-10-14-21/h17-19,21-22,33H,7-16H2,1-6H3/b25-19?,31-28-.
What are the key properties of 3-cyclohexyl-2-cyclohexylimino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
3-cyclohexyl-2-cyclohexylimino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 496.76 g/mol, XLogP of 7.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-cyclohexylimino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3289532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).