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

C29H28FN3O4S — CID 118421654

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

2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 118421654) has the molecular formula C29H28FN3O4S and a molecular weight of 533.63 g/mol. Its IUPAC name is 2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 118421654
• Molecular Formula: C29H28FN3O4S
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.18
• IUPAC Name: 2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• SMILES: Cc1ccccc1-c1noc(C2CC2)c1COC1CC2CC[C@@H](C1)N2c1nc2c(F)cc(C(=O)O)cc2s1
• InChI: InChI=1S/C29H28FN3O4S/c1-15-4-2-3-5-21(15)25-22(27(37-32-25)16-6-7-16)14-36-20-12-18-8-9-19(13-20)33(18)29-31-26-23(30)10-17(28(34)35)11-24(26)38-29/h2-5,10-11,16,18-20H,6-9,12-14H2,1H3,(H,34,35)/t18-,19?,20?/m0/s1
• InChIKey: BVCHTPKYASIMPY-HDYDNRTBSA-N
• XLogP: 6.69
• 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	533.63
LogP ≤ 5	6.69
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-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (CID 118421654) is 2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

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

The canonical SMILES for 2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is Cc1ccccc1-c1noc(C2CC2)c1COC1CC2CC[C@@H](C1)N2c1nc2c(F)cc(C(=O)O)cc2s1.

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

The InChIKey is BVCHTPKYASIMPY-HDYDNRTBSA-N. The full InChI is InChI=1S/C29H28FN3O4S/c1-15-4-2-3-5-21(15)25-22(27(37-32-25)16-6-7-16)14-36-20-12-18-8-9-19(13-20)33(18)29-31-26-23(30)10-17(28(34)35)11-24(26)38-29/h2-5,10-11,16,18-20H,6-9,12-14H2,1H3,(H,34,35)/t18-,19?,20?/m0/s1.

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

2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 533.63 g/mol, XLogP of 6.69, 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-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 118421654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).