(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one

C27H34N2O2S — CID 6372131

About (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one

(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one (PubChem CID 6372131) has the molecular formula C27H34N2O2S and a molecular weight of 450.65 g/mol. Its IUPAC name is (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
• PubChem CID: 6372131
• Molecular Formula: C27H34N2O2S
• Molecular Weight: 450.65 g/mol
• Exact Mass: 450.23
• IUPAC Name: (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
• SMILES: CCc1ccc(/N=C2\S/C(=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)N2C)cc1
• InChI: InChI=1S/C27H34N2O2S/c1-9-17-10-12-19(13-11-17)28-25-29(8)24(31)22(32-25)16-18-14-20(26(2,3)4)23(30)21(15-18)27(5,6)7/h10-16,30H,9H2,1-8H3/b22-16+,28-25-
• InChIKey: YVGXNSQZAWMGDZ-JCYYTGCGSA-N
• XLogP: 6.78
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.65
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one (CID 6372131) is (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\S/C(=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)N2C)cc1.

What is the InChIKey of (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The InChIKey is YVGXNSQZAWMGDZ-JCYYTGCGSA-N. The full InChI is InChI=1S/C27H34N2O2S/c1-9-17-10-12-19(13-11-17)28-25-29(8)24(31)22(32-25)16-18-14-20(26(2,3)4)23(30)21(15-18)27(5,6)7/h10-16,30H,9H2,1-8H3/b22-16+,28-25-.

What are the key properties of (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one?

(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 450.65 g/mol, XLogP of 6.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 6372131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).