2-[(1R,5S)-3-[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

C29H26Cl2FN3O5S — CID 139558601

About 2-[(1R,5S)-3-[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

2-[(1R,5S)-3-[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 139558601) has the molecular formula C29H26Cl2FN3O5S and a molecular weight of 618.51 g/mol. Its IUPAC name is 2-[(1R,5S)-3-[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R,5S)-3-[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 139558601
• Molecular Formula: C29H26Cl2FN3O5S
• Molecular Weight: 618.51 g/mol
• Exact Mass: 617.10
• IUPAC Name: 2-[(1R,5S)-3-[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• SMILES: CC(C)(C)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)OC1C[C@H]2CC[C@@H](C1)N2c1nc2c(F)cc(C(=O)O)cc2s1
• InChI: InChI=1S/C29H26Cl2FN3O5S/c1-29(2,3)25-22(24(34-40-25)21-17(30)5-4-6-18(21)31)27(38)39-16-11-14-7-8-15(12-16)35(14)28-33-23-19(32)9-13(26(36)37)10-20(23)41-28/h4-6,9-10,14-16H,7-8,11-12H2,1-3H3,(H,36,37)/t14-,15+,16?
• InChIKey: NUFDJXVTOLMXFV-XYPWUTKMSA-N
• XLogP: 7.75
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.51
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[(1R,5S)-3-[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (CID 139558601) is 2-[(1R,5S)-3-[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[(1R,5S)-3-[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[(1R,5S)-3-[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is CC(C)(C)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)OC1C[C@H]2CC[C@@H](C1)N2c1nc2c(F)cc(C(=O)O)cc2s1.

What is the InChIKey of 2-[(1R,5S)-3-[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is NUFDJXVTOLMXFV-XYPWUTKMSA-N. The full InChI is InChI=1S/C29H26Cl2FN3O5S/c1-29(2,3)25-22(24(34-40-25)21-17(30)5-4-6-18(21)31)27(38)39-16-11-14-7-8-15(12-16)35(14)28-33-23-19(32)9-13(26(36)37)10-20(23)41-28/h4-6,9-10,14-16H,7-8,11-12H2,1-3H3,(H,36,37)/t14-,15+,16?.

What are the key properties of 2-[(1R,5S)-3-[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

2-[(1R,5S)-3-[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 618.51 g/mol, XLogP of 7.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,5S)-3-[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 139558601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).