3-methyl-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H27N3O2S2 — CID 5186965

About 3-methyl-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-methyl-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5186965) has the molecular formula C26H27N3O2S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is 3-methyl-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-methyl-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5186965
• Molecular Formula: C26H27N3O2S2
• Molecular Weight: 477.66 g/mol
• Exact Mass: 477.15
• IUPAC Name: 3-methyl-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(C)C2=O)ccc1OCCC(C)C
• InChI: InChI=1S/C26H27N3O2S2/c1-17(2)12-13-31-22-11-10-19(14-18(22)3)24-20(15-23-25(30)28(4)26(32)33-23)16-29(27-24)21-8-6-5-7-9-21/h5-11,14-17H,12-13H2,1-4H3
• InChIKey: YIBZZRGUFMQGBV-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.66
LogP ≤ 5	6.10
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 3-methyl-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-methyl-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5186965) is 3-methyl-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-methyl-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(C)C2=O)ccc1OCCC(C)C.

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

The InChIKey is YIBZZRGUFMQGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S2/c1-17(2)12-13-31-22-11-10-19(14-18(22)3)24-20(15-23-25(30)28(4)26(32)33-23)16-29(27-24)21-8-6-5-7-9-21/h5-11,14-17H,12-13H2,1-4H3.

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

3-methyl-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 477.66 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5186965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).