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

C25H25N3O2S2 — CID 6511840

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

(5E)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6511840) has the molecular formula C25H25N3O2S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is (5E)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6511840
• Molecular Formula: C25H25N3O2S2
• Molecular Weight: 463.63 g/mol
• Exact Mass: 463.14
• IUPAC Name: (5E)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(C)C)C2=O)cc1C
• InChI: InChI=1S/C25H25N3O2S2/c1-16(2)14-27-24(29)22(32-25(27)31)13-19-15-28(20-8-6-5-7-9-20)26-23(19)18-10-11-21(30-4)17(3)12-18/h5-13,15-16H,14H2,1-4H3/b22-13+
• InChIKey: KOYHYYIFTSIHPO-LPYMAVHISA-N
• XLogP: 5.71
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.63
LogP ≤ 5	5.71
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 (5E)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6511840) is (5E)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(C)C)C2=O)cc1C.

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

The InChIKey is KOYHYYIFTSIHPO-LPYMAVHISA-N. The full InChI is InChI=1S/C25H25N3O2S2/c1-16(2)14-27-24(29)22(32-25(27)31)13-19-15-28(20-8-6-5-7-9-20)26-23(19)18-10-11-21(30-4)17(3)12-18/h5-13,15-16H,14H2,1-4H3/b22-13+.

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

(5E)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 463.63 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6511840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).