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

C28H23N3O2S2 — CID 18841293

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

(5Z)-3-(2,5-dimethylphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18841293) has the molecular formula C28H23N3O2S2 and a molecular weight of 497.65 g/mol. Its IUPAC name is (5Z)-3-(2,5-dimethylphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2,5-dimethylphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18841293
• Molecular Formula: C28H23N3O2S2
• Molecular Weight: 497.65 g/mol
• Exact Mass: 497.12
• IUPAC Name: (5Z)-3-(2,5-dimethylphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(c3cc(C)ccc3C)C2=O)cc1
• InChI: InChI=1S/C28H23N3O2S2/c1-18-9-10-19(2)24(15-18)31-27(32)25(35-28(31)34)16-21-17-30(22-7-5-4-6-8-22)29-26(21)20-11-13-23(33-3)14-12-20/h4-17H,1-3H3/b25-16-
• InChIKey: CZIPARFTSLWYAA-XYGWBWBKSA-N
• XLogP: 6.57
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.65
LogP ≤ 5	6.57
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 (5Z)-3-(2,5-dimethylphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2,5-dimethylphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18841293) is (5Z)-3-(2,5-dimethylphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(2,5-dimethylphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(c3cc(C)ccc3C)C2=O)cc1.

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

The InChIKey is CZIPARFTSLWYAA-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H23N3O2S2/c1-18-9-10-19(2)24(15-18)31-27(32)25(35-28(31)34)16-21-17-30(22-7-5-4-6-8-22)29-26(21)20-11-13-23(33-3)14-12-20/h4-17H,1-3H3/b25-16-.

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

(5Z)-3-(2,5-dimethylphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 497.65 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2,5-dimethylphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18841293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).