[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl] (2S)-pyrrolidine-2-carboxylate

C25H20FN3O3S — CID 87288187

About [4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl] (2S)-pyrrolidine-2-carboxylate

[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 87288187) has the molecular formula C25H20FN3O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is [4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl] (2S)-pyrrolidine-2-carboxylate
• PubChem CID: 87288187
• Molecular Formula: C25H20FN3O3S
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.12
• IUPAC Name: [4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl] (2S)-pyrrolidine-2-carboxylate
• SMILES: O=C(OC(=O)[C@@H]1CCCN1)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1
• InChI: InChI=1S/C25H20FN3O3S/c26-18-9-12-20-22(14-18)33-25(29-20)28-19-10-7-16(8-11-19)15-3-5-17(6-4-15)23(30)32-24(31)21-2-1-13-27-21/h3-12,14,21,27H,1-2,13H2,(H,28,29)/t21-/m0/s1
• InChIKey: GIUMPNGSERFARV-NRFANRHFSA-N
• XLogP: 5.28
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl] (2S)-pyrrolidine-2-carboxylate?

The IUPAC name of [4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl] (2S)-pyrrolidine-2-carboxylate (CID 87288187) is [4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl] (2S)-pyrrolidine-2-carboxylate.

What is the SMILES notation for [4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl] (2S)-pyrrolidine-2-carboxylate?

The canonical SMILES for [4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl] (2S)-pyrrolidine-2-carboxylate is O=C(OC(=O)[C@@H]1CCCN1)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1.

What is the InChIKey of [4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl] (2S)-pyrrolidine-2-carboxylate?

The InChIKey is GIUMPNGSERFARV-NRFANRHFSA-N. The full InChI is InChI=1S/C25H20FN3O3S/c26-18-9-12-20-22(14-18)33-25(29-20)28-19-10-7-16(8-11-19)15-3-5-17(6-4-15)23(30)32-24(31)21-2-1-13-27-21/h3-12,14,21,27H,1-2,13H2,(H,28,29)/t21-/m0/s1.

What are the key properties of [4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl] (2S)-pyrrolidine-2-carboxylate?

[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 87288187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).