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

C24H21NO2S2 — CID 126351579

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

(5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126351579) has the molecular formula C24H21NO2S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126351579
• Molecular Formula: C24H21NO2S2
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.10
• IUPAC Name: (5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)SC1=S
• InChI: InChI=1S/C24H21NO2S2/c1-2-13-25-23(26)22(29-24(25)28)15-17-8-11-21(12-9-17)27-16-18-7-10-19-5-3-4-6-20(19)14-18/h3-12,14-15H,2,13,16H2,1H3/b22-15+
• InChIKey: JTWSUKCYLVAIAS-PXLXIMEGSA-N
• XLogP: 6.03
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	6.03
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126351579) is (5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)SC1=S.

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

The InChIKey is JTWSUKCYLVAIAS-PXLXIMEGSA-N. The full InChI is InChI=1S/C24H21NO2S2/c1-2-13-25-23(26)22(29-24(25)28)15-17-8-11-21(12-9-17)27-16-18-7-10-19-5-3-4-6-20(19)14-18/h3-12,14-15H,2,13,16H2,1H3/b22-15+.

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

(5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 419.57 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126351579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).