(5E)-3-(4-ethoxyphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one

C28H23N3O3S2 — CID 6066803

About (5E)-3-(4-ethoxyphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one

(5E)-3-(4-ethoxyphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 6066803) has the molecular formula C28H23N3O3S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is (5E)-3-(4-ethoxyphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: (5E)-3-(4-ethoxyphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
• PubChem CID: 6066803
• Molecular Formula: C28H23N3O3S2
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.12
• IUPAC Name: (5E)-3-(4-ethoxyphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
• SMILES: CCOc1ccc(N2C(=O)S/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)C2=S)cc1
• InChI: InChI=1S/C28H23N3O3S2/c1-3-34-24-15-11-22(12-16-24)31-27(35)25(36-28(31)32)17-20-18-30(21-7-5-4-6-8-21)29-26(20)19-9-13-23(33-2)14-10-19/h4-18H,3H2,1-2H3/b25-17+
• InChIKey: JCXQSLGJBNVAQS-KOEQRZSOSA-N
• XLogP: 6.99
• TPSA: 56.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-ethoxyphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?

The IUPAC name of (5E)-3-(4-ethoxyphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (CID 6066803) is (5E)-3-(4-ethoxyphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.

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

The canonical SMILES for (5E)-3-(4-ethoxyphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is CCOc1ccc(N2C(=O)S/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)C2=S)cc1.

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

The InChIKey is JCXQSLGJBNVAQS-KOEQRZSOSA-N. The full InChI is InChI=1S/C28H23N3O3S2/c1-3-34-24-15-11-22(12-16-24)31-27(35)25(36-28(31)32)17-20-18-30(21-7-5-4-6-8-21)29-26(20)19-9-13-23(33-2)14-10-19/h4-18H,3H2,1-2H3/b25-17+.

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

(5E)-3-(4-ethoxyphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 513.64 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-ethoxyphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 6066803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).