(5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C31H33NO5S2 — CID 50873058

About (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50873058) has the molecular formula C31H33NO5S2 and a molecular weight of 563.74 g/mol. Its IUPAC name is (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50873058
• Molecular Formula: C31H33NO5S2
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.18
• IUPAC Name: (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C31H33NO5S2/c1-6-35-27-19-21(20-28-29(33)32(30(38)39-28)23-10-14-24(34-5)15-11-23)7-16-26(27)37-18-17-36-25-12-8-22(9-13-25)31(2,3)4/h7-16,19-20H,6,17-18H2,1-5H3/b28-20+
• InChIKey: JOAQISXZZXXWPS-VFCFBJKWSA-N
• XLogP: 7.26
• TPSA: 57.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50873058) is (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1.

What is the InChIKey of (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is JOAQISXZZXXWPS-VFCFBJKWSA-N. The full InChI is InChI=1S/C31H33NO5S2/c1-6-35-27-19-21(20-28-29(33)32(30(38)39-28)23-10-14-24(34-5)15-11-23)7-16-26(27)37-18-17-36-25-12-8-22(9-13-25)31(2,3)4/h7-16,19-20H,6,17-18H2,1-5H3/b28-20+.

What are the key properties of (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 563.74 g/mol, XLogP of 7.26, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50873058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).