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

C24H23N3O2S2 — CID 18806265

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

(5Z)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18806265) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is (5Z)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18806265
• Molecular Formula: C24H23N3O2S2
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.12
• IUPAC Name: (5Z)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(C)C)C2=O)c1
• InChI: InChI=1S/C24H23N3O2S2/c1-16(2)14-26-23(28)21(31-24(26)30)13-18-15-27(19-9-5-4-6-10-19)25-22(18)17-8-7-11-20(12-17)29-3/h4-13,15-16H,14H2,1-3H3/b21-13-
• InChIKey: QEQIKQCGMPUZEZ-BKUYFWCQSA-N
• XLogP: 5.41
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	5.41
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)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18806265) is (5Z)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(C)C)C2=O)c1.

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

The InChIKey is QEQIKQCGMPUZEZ-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-16(2)14-26-23(28)21(31-24(26)30)13-18-15-27(19-9-5-4-6-10-19)25-22(18)17-8-7-11-20(12-17)29-3/h4-13,15-16H,14H2,1-3H3/b21-13-.

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

(5Z)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 449.60 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18806265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).