5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one

C24H20N4OS3 — CID 4674716

About 5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4674716) has the molecular formula C24H20N4OS3 and a molecular weight of 476.65 g/mol. Its IUPAC name is 5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4674716
• Molecular Formula: C24H20N4OS3
• Molecular Weight: 476.65 g/mol
• Exact Mass: 476.08
• IUPAC Name: 5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2nc3ccccc3s2)SC1=S
• InChI: InChI=1S/C24H20N4OS3/c1-2-3-13-27-23(29)20(32-24(27)30)14-16-15-28(17-9-5-4-6-10-17)26-21(16)22-25-18-11-7-8-12-19(18)31-22/h4-12,14-15H,2-3,13H2,1H3
• InChIKey: OSTKPUZHAJNQJX-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 51.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.65
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4674716) is 5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2nc3ccccc3s2)SC1=S.

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

The InChIKey is OSTKPUZHAJNQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4OS3/c1-2-3-13-27-23(29)20(32-24(27)30)14-16-15-28(17-9-5-4-6-10-17)26-21(16)22-25-18-11-7-8-12-19(18)31-22/h4-12,14-15H,2-3,13H2,1H3.

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

5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 476.65 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4674716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).