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

C25H25N3O3S2 — CID 6521846

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

(5E)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6521846) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is (5E)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6521846
• Molecular Formula: C25H25N3O3S2
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.13
• IUPAC Name: (5E)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c(C)c2)SC1=S
• InChI: InChI=1S/C25H25N3O3S2/c1-17-14-18(10-11-21(17)31-3)23-19(16-28(26-23)20-8-5-4-6-9-20)15-22-24(29)27(25(32)33-22)12-7-13-30-2/h4-6,8-11,14-16H,7,12-13H2,1-3H3/b22-15+
• InChIKey: FXRXGHFGJVHLNT-PXLXIMEGSA-N
• XLogP: 5.09
• TPSA: 56.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (5E)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6521846) is (5E)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-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-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c(C)c2)SC1=S.

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

The InChIKey is FXRXGHFGJVHLNT-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-17-14-18(10-11-21(17)31-3)23-19(16-28(26-23)20-8-5-4-6-9-20)15-22-24(29)27(25(32)33-22)12-7-13-30-2/h4-6,8-11,14-16H,7,12-13H2,1-3H3/b22-15+.

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

(5E)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 479.63 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6521846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).