(5E)-5-[[2-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C23H23NO3S2 — CID 5350699

About (5E)-5-[[2-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5350699) has the molecular formula C23H23NO3S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is (5E)-5-[[2-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5350699
• Molecular Formula: C23H23NO3S2
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.11
• IUPAC Name: (5E)-5-[[2-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C\c2ccccc2OCC(C)COc2ccccc2)SC1=S
• InChI: InChI=1S/C23H23NO3S2/c1-3-13-24-22(25)21(29-23(24)28)14-18-9-7-8-12-20(18)27-16-17(2)15-26-19-10-5-4-6-11-19/h3-12,14,17H,1,13,15-16H2,2H3/b21-14+
• InChIKey: JQZSDQWCPXHKOE-KGENOOAVSA-N
• XLogP: 5.17
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	5.17
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': 'isolated_alkene', '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-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5350699) is (5E)-5-[[2-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccccc2OCC(C)COc2ccccc2)SC1=S.

What is the InChIKey of (5E)-5-[[2-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is JQZSDQWCPXHKOE-KGENOOAVSA-N. The full InChI is InChI=1S/C23H23NO3S2/c1-3-13-24-22(25)21(29-23(24)28)14-18-9-7-8-12-20(18)27-16-17(2)15-26-19-10-5-4-6-11-19/h3-12,14,17H,1,13,15-16H2,2H3/b21-14+.

What are the key properties of (5E)-5-[[2-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[2-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 425.58 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5350699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).