2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(1,3-oxazolidin-4-yl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(trifluoromethoxy)-1,3-benzothiazole-6-carboxylic acid

C25H25F3N4O6S — CID 175900908

About 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(1,3-oxazolidin-4-yl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(trifluoromethoxy)-1,3-benzothiazole-6-carboxylic acid

2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(1,3-oxazolidin-4-yl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(trifluoromethoxy)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 175900908) has the molecular formula C25H25F3N4O6S and a molecular weight of 566.56 g/mol. Its IUPAC name is 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(1,3-oxazolidin-4-yl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(trifluoromethoxy)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(1,3-oxazolidin-4-yl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(trifluoromethoxy)-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 175900908
• Molecular Formula: C25H25F3N4O6S
• Molecular Weight: 566.56 g/mol
• Exact Mass: 566.14
• IUPAC Name: 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(1,3-oxazolidin-4-yl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(trifluoromethoxy)-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1cc(OC(F)(F)F)c2nc(N3C[C@@H]4C[C@H]3C[C@H]4OCc3c(C4COCN4)noc3C3CC3)sc2c1
• InChI: InChI=1S/C25H25F3N4O6S/c26-25(27,28)37-18-4-12(23(33)34)5-19-21(18)30-24(39-19)32-7-13-3-14(32)6-17(13)36-8-15-20(16-9-35-10-29-16)31-38-22(15)11-1-2-11/h4-5,11,13-14,16-17,29H,1-3,6-10H2,(H,33,34)/t13-,14-,16?,17+/m0/s1
• InChIKey: AATJFDVFCWSCBW-VZEYSKEKSA-N
• XLogP: 4.56
• TPSA: 119.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(1,3-oxazolidin-4-yl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(trifluoromethoxy)-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(1,3-oxazolidin-4-yl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(trifluoromethoxy)-1,3-benzothiazole-6-carboxylic acid (CID 175900908) is 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(1,3-oxazolidin-4-yl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(trifluoromethoxy)-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(1,3-oxazolidin-4-yl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(trifluoromethoxy)-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(1,3-oxazolidin-4-yl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(trifluoromethoxy)-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1cc(OC(F)(F)F)c2nc(N3C[C@@H]4C[C@H]3C[C@H]4OCc3c(C4COCN4)noc3C3CC3)sc2c1.

What is the InChIKey of 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(1,3-oxazolidin-4-yl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(trifluoromethoxy)-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is AATJFDVFCWSCBW-VZEYSKEKSA-N. The full InChI is InChI=1S/C25H25F3N4O6S/c26-25(27,28)37-18-4-12(23(33)34)5-19-21(18)30-24(39-19)32-7-13-3-14(32)6-17(13)36-8-15-20(16-9-35-10-29-16)31-38-22(15)11-1-2-11/h4-5,11,13-14,16-17,29H,1-3,6-10H2,(H,33,34)/t13-,14-,16?,17+/m0/s1.

What are the key properties of 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(1,3-oxazolidin-4-yl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(trifluoromethoxy)-1,3-benzothiazole-6-carboxylic acid?

2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(1,3-oxazolidin-4-yl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(trifluoromethoxy)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 566.56 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(1,3-oxazolidin-4-yl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(trifluoromethoxy)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 175900908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).