(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one

C20H25N5O2S — CID 172640161

IUPAC(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1cc(/C=C2\S/C(=N/c3ncn[nH]3)NC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H25N5O2S/c1-19(2,3)12-7-11(8-13(15(12)26)20(4,5)6)9-14-16(27)23-18(28-14)24-17-21-10-22-25-17/h7-10,26H,1-6H3,(H2,21,22,23,24,25,27)/b14-9-
InChIKeyQGOJJBGHUYUBHG-ZROIWOOFSA-N
MW399.52 g/mol
LogP4.00
Rot. Bonds2

About (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one

(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one (PubChem CID 172640161) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one
PubChem CID172640161
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1cc(/C=C2\S/C(=N/c3ncn[nH]3)NC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H25N5O2S/c1-19(2,3)12-7-11(8-13(15(12)26)20(4,5)6)9-14-16(27)23-18(28-14)24-17-21-10-22-25-17/h7-10,26H,1-6H3,(H2,21,22,23,24,25,27)/b14-9-
InChIKeyQGOJJBGHUYUBHG-ZROIWOOFSA-N
XLogP4.00
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one (CID 172640161) is (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one is CC(C)(C)c1cc(/C=C2\S/C(=N/c3ncn[nH]3)NC2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one?
The InChIKey is QGOJJBGHUYUBHG-ZROIWOOFSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-19(2,3)12-7-11(8-13(15(12)26)20(4,5)6)9-14-16(27)23-18(28-14)24-17-21-10-22-25-17/h7-10,26H,1-6H3,(H2,21,22,23,24,25,27)/b14-9-.
What are the key properties of (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one?
(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one has a molecular weight of 399.52 g/mol, XLogP of 4.00, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 172640161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).