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

C26H18ClN3O2S2 — CID 166610979

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

(5Z)-3-(4-chlorophenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 166610979) has the molecular formula C26H18ClN3O2S2 and a molecular weight of 504.04 g/mol. Its IUPAC name is (5Z)-3-(4-chlorophenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(4-chlorophenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 166610979
• Molecular Formula: C26H18ClN3O2S2
• Molecular Weight: 504.04 g/mol
• Exact Mass: 503.05
• IUPAC Name: (5Z)-3-(4-chlorophenyl)-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(c3ccc(Cl)cc3)C2=O)cc1
• InChI: InChI=1S/C26H18ClN3O2S2/c1-32-22-13-7-17(8-14-22)24-18(16-29(28-24)20-5-3-2-4-6-20)15-23-25(31)30(26(33)34-23)21-11-9-19(27)10-12-21/h2-16H,1H3/b23-15-
• InChIKey: IBAARBDYHKDYMV-HAHDFKILSA-N
• XLogP: 6.61
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.04
LogP ≤ 5	6.61
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-(4-chlorophenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(4-chlorophenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 166610979) is (5Z)-3-(4-chlorophenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(4-chlorophenyl)-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(c3ccc(Cl)cc3)C2=O)cc1.

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

The InChIKey is IBAARBDYHKDYMV-HAHDFKILSA-N. The full InChI is InChI=1S/C26H18ClN3O2S2/c1-32-22-13-7-17(8-14-22)24-18(16-29(28-24)20-5-3-2-4-6-20)15-23-25(31)30(26(33)34-23)21-11-9-19(27)10-12-21/h2-16H,1H3/b23-15-.

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

(5Z)-3-(4-chlorophenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 504.04 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-chlorophenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 166610979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).