2-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid

C28H25F2N3O4S — CID 118421662

About 2-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid

2-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 118421662) has the molecular formula C28H25F2N3O4S and a molecular weight of 537.59 g/mol. Its IUPAC name is 2-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 118421662
• Molecular Formula: C28H25F2N3O4S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.15
• IUPAC Name: 2-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(N3C4CC[C@H]3CC(OCc3c(-c5c(F)cccc5F)noc3C3CC3)C4)sc2c1
• InChI: InChI=1S/C28H25F2N3O4S/c29-20-2-1-3-21(30)24(20)25-19(26(37-32-25)14-4-5-14)13-36-18-11-16-7-8-17(12-18)33(16)28-31-22-9-6-15(27(34)35)10-23(22)38-28/h1-3,6,9-10,14,16-18H,4-5,7-8,11-13H2,(H,34,35)/t16-,17?,18?/m0/s1
• InChIKey: SFNHYAFBWHFZQM-AOCRQIFASA-N
• XLogP: 6.52
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid (CID 118421662) is 2-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(N3C4CC[C@H]3CC(OCc3c(-c5c(F)cccc5F)noc3C3CC3)C4)sc2c1.

What is the InChIKey of 2-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is SFNHYAFBWHFZQM-AOCRQIFASA-N. The full InChI is InChI=1S/C28H25F2N3O4S/c29-20-2-1-3-21(30)24(20)25-19(26(37-32-25)14-4-5-14)13-36-18-11-16-7-8-17(12-18)33(16)28-31-22-9-6-15(27(34)35)10-23(22)38-28/h1-3,6,9-10,14,16-18H,4-5,7-8,11-13H2,(H,34,35)/t16-,17?,18?/m0/s1.

What are the key properties of 2-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid?

2-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 537.59 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 118421662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).