2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid

C30H26FN3O4S — CID 164523133

About 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid

2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid (PubChem CID 164523133) has the molecular formula C30H26FN3O4S and a molecular weight of 543.62 g/mol. Its IUPAC name is 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 164523133
• Molecular Formula: C30H26FN3O4S
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.16
• IUPAC Name: 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid
• SMILES: C#Cc1cc(C(=O)O)cc2sc(N3C4CCC3CC(OCc3c(-c5ccccc5F)noc3C3CC3)C4)nc12
• InChI: InChI=1S/C30H26FN3O4S/c1-2-16-11-18(29(35)36)12-25-26(16)32-30(39-25)34-19-9-10-20(34)14-21(13-19)37-15-23-27(22-5-3-4-6-24(22)31)33-38-28(23)17-7-8-17/h1,3-6,11-12,17,19-21H,7-10,13-15H2,(H,35,36)
• InChIKey: GUGZUCFUXHVEOD-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid (CID 164523133) is 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid is C#Cc1cc(C(=O)O)cc2sc(N3C4CCC3CC(OCc3c(-c5ccccc5F)noc3C3CC3)C4)nc12.

What is the InChIKey of 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is GUGZUCFUXHVEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O4S/c1-2-16-11-18(29(35)36)12-25-26(16)32-30(39-25)34-19-9-10-20(34)14-21(13-19)37-15-23-27(22-5-3-4-6-24(22)31)33-38-28(23)17-7-8-17/h1,3-6,11-12,17,19-21H,7-10,13-15H2,(H,35,36).

What are the key properties of 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid?

2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 543.62 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 164523133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).