methyl 2-[(3aR,5S)-5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate

C31H29F4N3O5S — CID 142313140

About methyl 2-[(3aR,5S)-5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate

methyl 2-[(3aR,5S)-5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate (PubChem CID 142313140) has the molecular formula C31H29F4N3O5S and a molecular weight of 631.65 g/mol. Its IUPAC name is methyl 2-[(3aR,5S)-5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3aR,5S)-5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
• PubChem CID: 142313140
• Molecular Formula: C31H29F4N3O5S
• Molecular Weight: 631.65 g/mol
• Exact Mass: 631.18
• IUPAC Name: methyl 2-[(3aR,5S)-5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
• SMILES: COC(=O)c1cc(F)c2nc(N3CC4CC[C@H](OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)C[C@H]4C3)sc2c1
• InChI: InChI=1S/C31H29F4N3O5S/c1-40-29(39)18-11-23(32)27-25(12-18)44-30(36-27)38-13-17-8-9-20(10-19(17)14-38)41-15-22-26(37-43-28(22)16-6-7-16)21-4-2-3-5-24(21)42-31(33,34)35/h2-5,11-12,16-17,19-20H,6-10,13-15H2,1H3/t17?,19-,20-/m0/s1
• InChIKey: XNXYBTVUKDYFBY-MFUMQWNRSA-N
• XLogP: 7.47
• TPSA: 86.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.65
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,5S)-5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 2-[(3aR,5S)-5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate (CID 142313140) is methyl 2-[(3aR,5S)-5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 2-[(3aR,5S)-5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 2-[(3aR,5S)-5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate is COC(=O)c1cc(F)c2nc(N3CC4CC[C@H](OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)C[C@H]4C3)sc2c1.

What is the InChIKey of methyl 2-[(3aR,5S)-5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate?

The InChIKey is XNXYBTVUKDYFBY-MFUMQWNRSA-N. The full InChI is InChI=1S/C31H29F4N3O5S/c1-40-29(39)18-11-23(32)27-25(12-18)44-30(36-27)38-13-17-8-9-20(10-19(17)14-38)41-15-22-26(37-43-28(22)16-6-7-16)21-4-2-3-5-24(21)42-31(33,34)35/h2-5,11-12,16-17,19-20H,6-10,13-15H2,1H3/t17?,19-,20-/m0/s1.

What are the key properties of methyl 2-[(3aR,5S)-5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate?

methyl 2-[(3aR,5S)-5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate has a molecular weight of 631.65 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3aR,5S)-5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 142313140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).