(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H23NO2S2 — CID 126336421

About (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126336421) has the molecular formula C25H23NO2S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126336421
• Molecular Formula: C25H23NO2S2
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.12
• IUPAC Name: (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCOc1ccc2ccccc2c1/C=C1/SC(=S)N(c2cccc(C)c2)C1=O
• InChI: InChI=1S/C25H23NO2S2/c1-3-4-14-28-22-13-12-18-9-5-6-11-20(18)21(22)16-23-24(27)26(25(29)30-23)19-10-7-8-17(2)15-19/h5-13,15-16H,3-4,14H2,1-2H3/b23-16+
• InChIKey: KNYWHBGKDXMFCK-XQNSMLJCSA-N
• XLogP: 6.73
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.60
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126336421) is (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCOc1ccc2ccccc2c1/C=C1/SC(=S)N(c2cccc(C)c2)C1=O.

What is the InChIKey of (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is KNYWHBGKDXMFCK-XQNSMLJCSA-N. The full InChI is InChI=1S/C25H23NO2S2/c1-3-4-14-28-22-13-12-18-9-5-6-11-20(18)21(22)16-23-24(27)26(25(29)30-23)19-10-7-8-17(2)15-19/h5-13,15-16H,3-4,14H2,1-2H3/b23-16+.

What are the key properties of (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 433.60 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126336421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).