(5E)-3-(4-ethoxyphenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H23NO3S2 — CID 126337655

About (5E)-3-(4-ethoxyphenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(4-ethoxyphenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126337655) has the molecular formula C29H23NO3S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is (5E)-3-(4-ethoxyphenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4-ethoxyphenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126337655
• Molecular Formula: C29H23NO3S2
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.11
• IUPAC Name: (5E)-3-(4-ethoxyphenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C\c3ccc(OCc4cccc5ccccc45)cc3)SC2=S)cc1
• InChI: InChI=1S/C29H23NO3S2/c1-2-32-24-16-12-23(13-17-24)30-28(31)27(35-29(30)34)18-20-10-14-25(15-11-20)33-19-22-8-5-7-21-6-3-4-9-26(21)22/h3-18H,2,19H2,1H3/b27-18+
• InChIKey: OJNOTBGUBVLFRN-OVVQPSECSA-N
• XLogP: 7.22
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-3-(4-ethoxyphenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(4-ethoxyphenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126337655) is (5E)-3-(4-ethoxyphenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(4-ethoxyphenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C\c3ccc(OCc4cccc5ccccc45)cc3)SC2=S)cc1.

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

The InChIKey is OJNOTBGUBVLFRN-OVVQPSECSA-N. The full InChI is InChI=1S/C29H23NO3S2/c1-2-32-24-16-12-23(13-17-24)30-28(31)27(35-29(30)34)18-20-10-14-25(15-11-20)33-19-22-8-5-7-21-6-3-4-9-26(21)22/h3-18H,2,19H2,1H3/b27-18+.

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

(5E)-3-(4-ethoxyphenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 497.64 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-ethoxyphenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126337655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).