(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H23N3O2S2 — CID 34258024

About (5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 34258024) has the molecular formula C25H23N3O2S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is (5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 34258024
• Molecular Formula: C25H23N3O2S2
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.12
• IUPAC Name: (5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1
• InChI: InChI=1S/C25H23N3O2S2/c1-17-9-11-18(12-10-17)23-19(15-28(26-23)20-6-3-2-4-7-20)14-22-24(29)27(25(31)32-22)16-21-8-5-13-30-21/h2-4,6-7,9-12,14-15,21H,5,8,13,16H2,1H3/b22-14-/t21-/m0/s1
• InChIKey: KCMSUTDSGXQWLN-ODLJZMMESA-N
• XLogP: 5.23
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	5.23
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-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 34258024) is (5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1.

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

The InChIKey is KCMSUTDSGXQWLN-ODLJZMMESA-N. The full InChI is InChI=1S/C25H23N3O2S2/c1-17-9-11-18(12-10-17)23-19(15-28(26-23)20-6-3-2-4-7-20)14-22-24(29)27(25(31)32-22)16-21-8-5-13-30-21/h2-4,6-7,9-12,14-15,21H,5,8,13,16H2,1H3/b22-14-/t21-/m0/s1.

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

(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 461.61 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 34258024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).