2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile

C20H26N2O2S — CID 54120060

IUPAC2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile
SMILESCC(C)(C)c1cc(C=C2SCN(CC#N)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H26N2O2S/c1-19(2,3)14-9-13(10-15(17(14)23)20(4,5)6)11-16-18(24)22(8-7-21)12-25-16/h9-11,23H,8,12H2,1-6H3
InChIKeyNNAXLGXTUOAPEA-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.38
Rot. Bonds2

About 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile

2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile (PubChem CID 54120060) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile
PubChem CID54120060
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile
SMILESCC(C)(C)c1cc(C=C2SCN(CC#N)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H26N2O2S/c1-19(2,3)14-9-13(10-15(17(14)23)20(4,5)6)11-16-18(24)22(8-7-21)12-25-16/h9-11,23H,8,12H2,1-6H3
InChIKeyNNAXLGXTUOAPEA-UHFFFAOYSA-N
XLogP4.38
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one
CID 18936436
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one
CID 54012810
(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one
CID 19610341
(5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18936371
2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile
CID 54061185
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethyl-1,2-thiazolidine-3,4-dione
CID 87846165
(5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18936379
(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-ethylpyrrolidin-2-one
CID 88520129
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126153325
2-[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetic acid
CID 19423065
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220422
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 75587600

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile?
The IUPAC name of 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile (CID 54120060) is 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile?
The canonical SMILES for 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile is CC(C)(C)c1cc(C=C2SCN(CC#N)C2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile?
The InChIKey is NNAXLGXTUOAPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-19(2,3)14-9-13(10-15(17(14)23)20(4,5)6)11-16-18(24)22(8-7-21)12-25-16/h9-11,23H,8,12H2,1-6H3.
What are the key properties of 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile?
2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile has a molecular weight of 358.51 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile is sourced from PubChem (CID 54120060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).