(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C26H31NO2S2 — CID 124522910

About (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 124522910) has the molecular formula C26H31NO2S2 and a molecular weight of 453.67 g/mol. Its IUPAC name is (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 124522910
• Molecular Formula: C26H31NO2S2
• Molecular Weight: 453.67 g/mol
• Exact Mass: 453.18
• IUPAC Name: (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(N2C(=O)/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)SC2=S)c(C)c1
• InChI: InChI=1S/C26H31NO2S2/c1-15-9-10-20(16(2)11-15)27-23(29)21(31-24(27)30)14-17-12-18(25(3,4)5)22(28)19(13-17)26(6,7)8/h9-14,28H,1-8H3/b21-14+
• InChIKey: NBVYRPKXWHXNDU-KGENOOAVSA-N
• XLogP: 7.01
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.67
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 124522910) is (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)SC2=S)c(C)c1.

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

The InChIKey is NBVYRPKXWHXNDU-KGENOOAVSA-N. The full InChI is InChI=1S/C26H31NO2S2/c1-15-9-10-20(16(2)11-15)27-23(29)21(31-24(27)30)14-17-12-18(25(3,4)5)22(28)19(13-17)26(6,7)8/h9-14,28H,1-8H3/b21-14+.

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

(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 453.67 g/mol, XLogP of 7.01, 2 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]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 124522910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).