5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C31H27NO4S2 — CID 74895448

About 5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 74895448) has the molecular formula C31H27NO4S2 and a molecular weight of 541.69 g/mol. Its IUPAC name is 5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 74895448
• Molecular Formula: C31H27NO4S2
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.14
• IUPAC Name: 5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(C=C2SC(=S)N(Cc3ccc(OC)cc3)C2=O)ccc1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C31H27NO4S2/c1-3-35-28-17-22(11-15-27(28)36-20-23-8-12-24-6-4-5-7-25(24)16-23)18-29-30(33)32(31(37)38-29)19-21-9-13-26(34-2)14-10-21/h4-18H,3,19-20H2,1-2H3
• InChIKey: VZJJGBKTPXUACS-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	7.23
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 74895448) is 5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(C=C2SC(=S)N(Cc3ccc(OC)cc3)C2=O)ccc1OCc1ccc2ccccc2c1.

What is the InChIKey of 5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is VZJJGBKTPXUACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO4S2/c1-3-35-28-17-22(11-15-27(28)36-20-23-8-12-24-6-4-5-7-25(24)16-23)18-29-30(33)32(31(37)38-29)19-21-9-13-26(34-2)14-10-21/h4-18H,3,19-20H2,1-2H3.

What are the key properties of 5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 541.69 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 74895448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).