3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C36H27N5O2S2 — CID 3444753

About 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3444753) has the molecular formula C36H27N5O2S2 and a molecular weight of 625.78 g/mol. Its IUPAC name is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3444753
• Molecular Formula: C36H27N5O2S2
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.16
• IUPAC Name: 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1c(N2C(=O)C(=Cc3ccc(-n4nc(-c5ccccc5)cc4-c4ccccc4)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C36H27N5O2S2/c1-24-33(35(43)41(38(24)2)29-16-10-5-11-17-29)39-34(42)32(45-36(39)44)22-25-18-20-28(21-19-25)40-31(27-14-8-4-9-15-27)23-30(37-40)26-12-6-3-7-13-26/h3-23H,1-2H3
• InChIKey: WFBFZVASDQXSHN-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 65.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3444753) is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1c(N2C(=O)C(=Cc3ccc(-n4nc(-c5ccccc5)cc4-c4ccccc4)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is WFBFZVASDQXSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N5O2S2/c1-24-33(35(43)41(38(24)2)29-16-10-5-11-17-29)39-34(42)32(45-36(39)44)22-25-18-20-28(21-19-25)40-31(27-14-8-4-9-15-27)23-30(37-40)26-12-6-3-7-13-26/h3-23H,1-2H3.

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

3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 625.78 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3444753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).