5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H25NO4S2 — CID 2911849

About 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2911849) has the molecular formula C26H25NO4S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2911849
• Molecular Formula: C26H25NO4S2
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.12
• IUPAC Name: 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc2ccc(OCC)c(C=C3SC(=S)N(Cc4ccc(OC)cc4)C3=O)c2c1
• InChI: InChI=1S/C26H25NO4S2/c1-4-30-20-12-8-18-9-13-23(31-5-2)22(21(18)14-20)15-24-25(28)27(26(32)33-24)16-17-6-10-19(29-3)11-7-17/h6-15H,4-5,16H2,1-3H3
• InChIKey: POBFVUQJZSVFJC-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	6.05
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-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2911849) is 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc2ccc(OCC)c(C=C3SC(=S)N(Cc4ccc(OC)cc4)C3=O)c2c1.

What is the InChIKey of 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is POBFVUQJZSVFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4S2/c1-4-30-20-12-8-18-9-13-23(31-5-2)22(21(18)14-20)15-24-25(28)27(26(32)33-24)16-17-6-10-19(29-3)11-7-17/h6-15H,4-5,16H2,1-3H3.

What are the key properties of 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 479.62 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2911849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).