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

C30H29F2N3O6S — CID 118407621

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

2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid (PubChem CID 118407621) has the molecular formula C30H29F2N3O6S and a molecular weight of 597.64 g/mol. Its IUPAC name is 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 118407621
• Molecular Formula: C30H29F2N3O6S
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.17
• IUPAC Name: 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
• SMILES: COc1cc(C(=O)O)cc2sc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)F)noc3C3CC3)C4)nc12
• InChI: InChI=1S/C30H29F2N3O6S/c1-38-23-10-16(28(36)37)11-24-26(23)33-30(42-24)35-17-8-9-18(35)13-19(12-17)39-14-21-25(34-41-27(21)15-6-7-15)20-4-2-3-5-22(20)40-29(31)32/h2-5,10-11,15,17-19,29H,6-9,12-14H2,1H3,(H,36,37)/t17-,18+,19?
• InChIKey: LQHWUCKILSPVGB-DFNIBXOVSA-N
• XLogP: 6.85
• TPSA: 107.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid (CID 118407621) is 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid.

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

The canonical SMILES for 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid is COc1cc(C(=O)O)cc2sc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)F)noc3C3CC3)C4)nc12.

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

The InChIKey is LQHWUCKILSPVGB-DFNIBXOVSA-N. The full InChI is InChI=1S/C30H29F2N3O6S/c1-38-23-10-16(28(36)37)11-24-26(23)33-30(42-24)35-17-8-9-18(35)13-19(12-17)39-14-21-25(34-41-27(21)15-6-7-15)20-4-2-3-5-22(20)40-29(31)32/h2-5,10-11,15,17-19,29H,6-9,12-14H2,1H3,(H,36,37)/t17-,18+,19?.

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

2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 597.64 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 118407621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).