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

C26H27N3O3S2 — CID 2130806

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

(5E)-3-(3-ethoxypropyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2130806) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is (5E)-3-(3-ethoxypropyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3-ethoxypropyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2130806
• Molecular Formula: C26H27N3O3S2
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.15
• IUPAC Name: (5E)-3-(3-ethoxypropyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c(C)c2)SC1=S
• InChI: InChI=1S/C26H27N3O3S2/c1-4-32-14-8-13-28-25(30)23(34-26(28)33)16-20-17-29(21-9-6-5-7-10-21)27-24(20)19-11-12-22(31-3)18(2)15-19/h5-7,9-12,15-17H,4,8,13-14H2,1-3H3/b23-16+
• InChIKey: RZDFMYTYUSOUQU-XQNSMLJCSA-N
• XLogP: 5.48
• TPSA: 56.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	5.48
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)-3-(3-ethoxypropyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(3-ethoxypropyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2130806) is (5E)-3-(3-ethoxypropyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(3-ethoxypropyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c(C)c2)SC1=S.

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

The InChIKey is RZDFMYTYUSOUQU-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-4-32-14-8-13-28-25(30)23(34-26(28)33)16-20-17-29(21-9-6-5-7-10-21)27-24(20)19-11-12-22(31-3)18(2)15-19/h5-7,9-12,15-17H,4,8,13-14H2,1-3H3/b23-16+.

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

(5E)-3-(3-ethoxypropyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 493.65 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-ethoxypropyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2130806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).