(5Z)-3-benzyl-5-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H27NO4S2 — CID 6051204

About (5Z)-3-benzyl-5-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-benzyl-5-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6051204) has the molecular formula C29H27NO4S2 and a molecular weight of 517.67 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-5-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6051204
• Molecular Formula: C29H27NO4S2
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.14
• IUPAC Name: (5Z)-3-benzyl-5-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCc1ccc(OCCOc2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)cc2)c(OC)c1
• InChI: InChI=1S/C29H27NO4S2/c1-3-7-21-12-15-25(26(18-21)32-2)34-17-16-33-24-13-10-22(11-14-24)19-27-28(31)30(29(35)36-27)20-23-8-5-4-6-9-23/h3-6,8-15,18-19H,1,7,16-17,20H2,2H3/b27-19-
• InChIKey: COFUFJKWUOVIPN-DIBXZPPDSA-N
• XLogP: 6.28
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (5Z)-3-benzyl-5-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-5-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6051204) is (5Z)-3-benzyl-5-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-benzyl-5-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-benzyl-5-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCc1ccc(OCCOc2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)cc2)c(OC)c1.

What is the InChIKey of (5Z)-3-benzyl-5-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is COFUFJKWUOVIPN-DIBXZPPDSA-N. The full InChI is InChI=1S/C29H27NO4S2/c1-3-7-21-12-15-25(26(18-21)32-2)34-17-16-33-24-13-10-22(11-14-24)19-27-28(31)30(29(35)36-27)20-23-8-5-4-6-9-23/h3-6,8-15,18-19H,1,7,16-17,20H2,2H3/b27-19-.

What are the key properties of (5Z)-3-benzyl-5-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-benzyl-5-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 517.67 g/mol, XLogP of 6.28, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-5-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6051204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).