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

C29H27F2N3O5S — CID 118421854

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

2-[(5S)-3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid (PubChem CID 118421854) has the molecular formula C29H27F2N3O5S and a molecular weight of 567.61 g/mol. Its IUPAC name is 2-[(5S)-3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-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-[(5S)-3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 118421854
• Molecular Formula: C29H27F2N3O5S
• Molecular Weight: 567.61 g/mol
• Exact Mass: 567.16
• IUPAC Name: 2-[(5S)-3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-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(N3C4CC[C@H]3CC(OCc3c(-c5ccc(F)cc5F)noc3C3CC3)C4)nc12
• InChI: InChI=1S/C29H27F2N3O5S/c1-37-23-8-15(28(35)36)9-24-26(23)32-29(40-24)34-17-5-6-18(34)12-19(11-17)38-13-21-25(33-39-27(21)14-2-3-14)20-7-4-16(30)10-22(20)31/h4,7-10,14,17-19H,2-3,5-6,11-13H2,1H3,(H,35,36)/t17-,18?,19?/m0/s1
• InChIKey: LOIPGEASVIFMLC-VIQWUECVSA-N
• XLogP: 6.53
• TPSA: 97.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-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-[(5S)-3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid (CID 118421854) is 2-[(5S)-3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-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-[(5S)-3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-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-[(5S)-3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-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(N3C4CC[C@H]3CC(OCc3c(-c5ccc(F)cc5F)noc3C3CC3)C4)nc12.

What is the InChIKey of 2-[(5S)-3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-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 LOIPGEASVIFMLC-VIQWUECVSA-N. The full InChI is InChI=1S/C29H27F2N3O5S/c1-37-23-8-15(28(35)36)9-24-26(23)32-29(40-24)34-17-5-6-18(34)12-19(11-17)38-13-21-25(33-39-27(21)14-2-3-14)20-7-4-16(30)10-22(20)31/h4,7-10,14,17-19H,2-3,5-6,11-13H2,1H3,(H,35,36)/t17-,18?,19?/m0/s1.

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

2-[(5S)-3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-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 567.61 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-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 118421854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).