tris(5-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylpyrrolidine-2,4-dione);tris(5-methyl-5-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-2,4-dione)

C132H93F3N24O24S6 — CID 160961360

About tris(5-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylpyrrolidine-2,4-dione);tris(5-methyl-5-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-2,4-dione)

tris(5-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylpyrrolidine-2,4-dione);tris(5-methyl-5-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-2,4-dione) (PubChem CID 160961360) has the molecular formula C132H93F3N24O24S6 and a molecular weight of 2648.74 g/mol. Its IUPAC name is tris(5-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylpyrrolidine-2,4-dione);tris(5-methyl-5-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-2,4-dione).

Molecular Properties

• Compound Name: tris(5-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylpyrrolidine-2,4-dione);tris(5-methyl-5-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-2,4-dione)
• PubChem CID: 160961360
• Molecular Formula: C132H93F3N24O24S6
• Molecular Weight: 2648.74 g/mol
• Exact Mass: 2646.51
• IUPAC Name: tris(5-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylpyrrolidine-2,4-dione);tris(5-methyl-5-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-2,4-dione)
• SMILES: CC1(Cc2nnc(C(=O)c3nc4ccc(-c5ccc(F)cc5)cc4s3)o2)NC(=O)CC1=O.CC1(Cc2nnc(C(=O)c3nc4ccc(-c5ccc(F)cc5)cc4s3)o2)NC(=O)CC1=O.CC1(Cc2nnc(C(=O)c3nc4ccc(-c5ccc(F)cc5)cc4s3)o2)NC(=O)CC1=O.CC1(Cc2nnc(C(=O)c3nc4ccc(-c5ccccc5)cc4s3)o2)NC(=O)CC1=O.CC1(Cc2nnc(C(=O)c3nc4ccc(-c5ccccc5)cc4s3)o2)NC(=O)CC1=O.CC1(Cc2nnc(C(=O)c3nc4ccc(-c5ccccc5)cc4s3)o2)NC(=O)CC1=O
• InChI: InChI=1S/3C22H15FN4O4S.3C22H16N4O4S/c3*1-22(16(28)9-17(29)25-22)10-18-26-27-20(31-18)19(30)21-24-14-7-4-12(8-15(14)32-21)11-2-5-13(23)6-3-11;3*1-22(16(27)10-17(28)24-22)11-18-25-26-20(30-18)19(29)21-23-14-8-7-13(9-15(14)31-21)12-5-3-2-4-6-12/h3*2-8H,9-10H2,1H3,(H,25,29);3*2-9H,10-11H2,1H3,(H,24,28)
• InChIKey: SXAZJXGAYNAUJB-UHFFFAOYSA-N
• XLogP: 18.22
• TPSA: 690.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 48
• Rotatable Bonds: 30
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2648.74
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(5-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylpyrrolidine-2,4-dione);tris(5-methyl-5-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-2,4-dione)?

The IUPAC name of tris(5-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylpyrrolidine-2,4-dione);tris(5-methyl-5-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-2,4-dione) (CID 160961360) is tris(5-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylpyrrolidine-2,4-dione);tris(5-methyl-5-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-2,4-dione).

What is the SMILES notation for tris(5-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylpyrrolidine-2,4-dione);tris(5-methyl-5-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-2,4-dione)?

The canonical SMILES for tris(5-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylpyrrolidine-2,4-dione);tris(5-methyl-5-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-2,4-dione) is CC1(Cc2nnc(C(=O)c3nc4ccc(-c5ccc(F)cc5)cc4s3)o2)NC(=O)CC1=O.CC1(Cc2nnc(C(=O)c3nc4ccc(-c5ccc(F)cc5)cc4s3)o2)NC(=O)CC1=O.CC1(Cc2nnc(C(=O)c3nc4ccc(-c5ccc(F)cc5)cc4s3)o2)NC(=O)CC1=O.CC1(Cc2nnc(C(=O)c3nc4ccc(-c5ccccc5)cc4s3)o2)NC(=O)CC1=O.CC1(Cc2nnc(C(=O)c3nc4ccc(-c5ccccc5)cc4s3)o2)NC(=O)CC1=O.CC1(Cc2nnc(C(=O)c3nc4ccc(-c5ccccc5)cc4s3)o2)NC(=O)CC1=O.

What is the InChIKey of tris(5-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylpyrrolidine-2,4-dione);tris(5-methyl-5-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-2,4-dione)?

The InChIKey is SXAZJXGAYNAUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H15FN4O4S.3C22H16N4O4S/c3*1-22(16(28)9-17(29)25-22)10-18-26-27-20(31-18)19(30)21-24-14-7-4-12(8-15(14)32-21)11-2-5-13(23)6-3-11;3*1-22(16(27)10-17(28)24-22)11-18-25-26-20(30-18)19(29)21-23-14-8-7-13(9-15(14)31-21)12-5-3-2-4-6-12/h3*2-8H,9-10H2,1H3,(H,25,29);3*2-9H,10-11H2,1H3,(H,24,28).

What are the key properties of tris(5-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylpyrrolidine-2,4-dione);tris(5-methyl-5-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-2,4-dione)?

tris(5-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylpyrrolidine-2,4-dione);tris(5-methyl-5-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-2,4-dione) has a molecular weight of 2648.74 g/mol, XLogP of 18.22, 30 rotatable bonds, 6 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for tris(5-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylpyrrolidine-2,4-dione);tris(5-methyl-5-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-2,4-dione) is sourced from PubChem (CID 160961360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).