methyl 2-[(1S,5S,7S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate

C32H36FN3O4S — CID 130283439

About methyl 2-[(1S,5S,7S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate

methyl 2-[(1S,5S,7S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate (PubChem CID 130283439) has the molecular formula C32H36FN3O4S and a molecular weight of 577.72 g/mol. Its IUPAC name is methyl 2-[(1S,5S,7S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(1S,5S,7S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
• PubChem CID: 130283439
• Molecular Formula: C32H36FN3O4S
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.24
• IUPAC Name: methyl 2-[(1S,5S,7S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
• SMILES: COC(=O)c1cc(F)c2nc(N3C4C[C@@H](OCc5c(C6CCC7(CC6)CC7)noc5C5CC5)C[C@@H]5CC[C@@]453)sc2c1
• InChI: InChI=1S/C32H36FN3O4S/c1-38-29(37)19-12-23(33)27-24(13-19)41-30(34-27)36-25-15-21(14-20-6-9-32(20,25)36)39-16-22-26(35-40-28(22)18-2-3-18)17-4-7-31(8-5-17)10-11-31/h12-13,17-18,20-21,25H,2-11,14-16H2,1H3/t20-,21-,25?,32-,36?/m0/s1
• InChIKey: CRXANMVBOHLTCZ-DSPNUIHLSA-N
• XLogP: 7.24
• TPSA: 77.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,5S,7S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 2-[(1S,5S,7S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate (CID 130283439) is methyl 2-[(1S,5S,7S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 2-[(1S,5S,7S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 2-[(1S,5S,7S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate is COC(=O)c1cc(F)c2nc(N3C4C[C@@H](OCc5c(C6CCC7(CC6)CC7)noc5C5CC5)C[C@@H]5CC[C@@]453)sc2c1.

What is the InChIKey of methyl 2-[(1S,5S,7S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate?

The InChIKey is CRXANMVBOHLTCZ-DSPNUIHLSA-N. The full InChI is InChI=1S/C32H36FN3O4S/c1-38-29(37)19-12-23(33)27-24(13-19)41-30(34-27)36-25-15-21(14-20-6-9-32(20,25)36)39-16-22-26(35-40-28(22)18-2-3-18)17-4-7-31(8-5-17)10-11-31/h12-13,17-18,20-21,25H,2-11,14-16H2,1H3/t20-,21-,25?,32-,36?/m0/s1.

What are the key properties of methyl 2-[(1S,5S,7S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate?

methyl 2-[(1S,5S,7S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate has a molecular weight of 577.72 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,5S,7S)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 130283439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).