2-[[(3aR,6R,6aR)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

C28H22F4N2O8S — CID 138719518

About 2-[[(3aR,6R,6aR)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

2-[[(3aR,6R,6aR)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 138719518) has the molecular formula C28H22F4N2O8S and a molecular weight of 622.55 g/mol. Its IUPAC name is 2-[[(3aR,6R,6aR)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(3aR,6R,6aR)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 138719518
• Molecular Formula: C28H22F4N2O8S
• Molecular Weight: 622.55 g/mol
• Exact Mass: 622.10
• IUPAC Name: 2-[[(3aR,6R,6aR)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1cc(F)c2nc(O[C@@H]3CO[C@@H]4C(OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)CO[C@@H]43)sc2c1
• InChI: InChI=1S/C28H22F4N2O8S/c29-16-7-13(26(35)36)8-20-22(16)33-27(43-20)40-19-11-39-24-18(10-38-25(19)24)37-9-15-21(34-42-23(15)12-5-6-12)14-3-1-2-4-17(14)41-28(30,31)32/h1-4,7-8,12,18-19,24-25H,5-6,9-11H2,(H,35,36)/t18?,19-,24-,25-/m1/s1
• InChIKey: RKSVMGZHNCIVEA-WCNWNVTISA-N
• XLogP: 5.70
• TPSA: 122.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.55
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6R,6aR)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[[(3aR,6R,6aR)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (CID 138719518) is 2-[[(3aR,6R,6aR)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[[(3aR,6R,6aR)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[[(3aR,6R,6aR)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1cc(F)c2nc(O[C@@H]3CO[C@@H]4C(OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)CO[C@@H]43)sc2c1.

What is the InChIKey of 2-[[(3aR,6R,6aR)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is RKSVMGZHNCIVEA-WCNWNVTISA-N. The full InChI is InChI=1S/C28H22F4N2O8S/c29-16-7-13(26(35)36)8-20-22(16)33-27(43-20)40-19-11-39-24-18(10-38-25(19)24)37-9-15-21(34-42-23(15)12-5-6-12)14-3-1-2-4-17(14)41-28(30,31)32/h1-4,7-8,12,18-19,24-25H,5-6,9-11H2,(H,35,36)/t18?,19-,24-,25-/m1/s1.

What are the key properties of 2-[[(3aR,6R,6aR)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

2-[[(3aR,6R,6aR)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 622.55 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aR,6R,6aR)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 138719518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).