2-[3'-[[5-cyclopropyl-3-[2-methyl-6-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

C33H31F4N3O5S — CID 146364274

About 2-[3'-[[5-cyclopropyl-3-[2-methyl-6-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

2-[3'-[[5-cyclopropyl-3-[2-methyl-6-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 146364274) has the molecular formula C33H31F4N3O5S and a molecular weight of 657.69 g/mol. Its IUPAC name is 2-[3'-[[5-cyclopropyl-3-[2-methyl-6-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3'-[[5-cyclopropyl-3-[2-methyl-6-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 146364274
• Molecular Formula: C33H31F4N3O5S
• Molecular Weight: 657.69 g/mol
• Exact Mass: 657.19
• IUPAC Name: 2-[3'-[[5-cyclopropyl-3-[2-methyl-6-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• SMILES: Cc1cccc(OC(F)(F)F)c1-c1noc(C2CC2)c1COC1CC2(C1)CC1CCC(C2)N1c1nc2c(F)cc(C(=O)O)cc2s1
• InChI: InChI=1S/C33H31F4N3O5S/c1-16-3-2-4-24(44-33(35,36)37)26(16)27-22(29(45-39-27)17-5-6-17)15-43-21-13-32(14-21)11-19-7-8-20(12-32)40(19)31-38-28-23(34)9-18(30(41)42)10-25(28)46-31/h2-4,9-10,17,19-21H,5-8,11-15H2,1H3,(H,41,42)
• InChIKey: MYRZOUNJQCRPCG-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 97.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.69
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3'-[[5-cyclopropyl-3-[2-methyl-6-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[3'-[[5-cyclopropyl-3-[2-methyl-6-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (CID 146364274) is 2-[3'-[[5-cyclopropyl-3-[2-methyl-6-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[3'-[[5-cyclopropyl-3-[2-methyl-6-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[3'-[[5-cyclopropyl-3-[2-methyl-6-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is Cc1cccc(OC(F)(F)F)c1-c1noc(C2CC2)c1COC1CC2(C1)CC1CCC(C2)N1c1nc2c(F)cc(C(=O)O)cc2s1.

What is the InChIKey of 2-[3'-[[5-cyclopropyl-3-[2-methyl-6-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is MYRZOUNJQCRPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F4N3O5S/c1-16-3-2-4-24(44-33(35,36)37)26(16)27-22(29(45-39-27)17-5-6-17)15-43-21-13-32(14-21)11-19-7-8-20(12-32)40(19)31-38-28-23(34)9-18(30(41)42)10-25(28)46-31/h2-4,9-10,17,19-21H,5-8,11-15H2,1H3,(H,41,42).

What are the key properties of 2-[3'-[[5-cyclopropyl-3-[2-methyl-6-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

2-[3'-[[5-cyclopropyl-3-[2-methyl-6-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 657.69 g/mol, XLogP of 8.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3'-[[5-cyclopropyl-3-[2-methyl-6-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 146364274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).