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

C30H23N5O2S2 — CID 4704528

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

3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4704528) has the molecular formula C30H23N5O2S2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4704528
• Molecular Formula: C30H23N5O2S2
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.13
• IUPAC Name: 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1c(N2C(=O)C(=Cc3cn(-c4ccccc4)nc3-c3ccccc3)SC2=S)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C30H23N5O2S2/c1-20-27(29(37)35(32(20)2)24-16-10-5-11-17-24)34-28(36)25(39-30(34)38)18-22-19-33(23-14-8-4-9-15-23)31-26(22)21-12-6-3-7-13-21/h3-19H,1-2H3
• InChIKey: BACNAQCJGQJWNC-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 65.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	5.74
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-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4704528) is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(1,3-diphenylpyrazol-4-yl)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-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1c(N2C(=O)C(=Cc3cn(-c4ccccc4)nc3-c3ccccc3)SC2=S)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is BACNAQCJGQJWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O2S2/c1-20-27(29(37)35(32(20)2)24-16-10-5-11-17-24)34-28(36)25(39-30(34)38)18-22-19-33(23-14-8-4-9-15-23)31-26(22)21-12-6-3-7-13-21/h3-19H,1-2H3.

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

3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 549.68 g/mol, XLogP of 5.74, 5 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-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4704528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).