2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(5R)-8-oxabicyclo[3.2.1]octan-3-yl]-1,3-benzothiazole-6-carboxylic acid

C34H33Cl2N3O5S — CID 155922369

About 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(5R)-8-oxabicyclo[3.2.1]octan-3-yl]-1,3-benzothiazole-6-carboxylic acid

2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(5R)-8-oxabicyclo[3.2.1]octan-3-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 155922369) has the molecular formula C34H33Cl2N3O5S and a molecular weight of 666.63 g/mol. Its IUPAC name is 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(5R)-8-oxabicyclo[3.2.1]octan-3-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(5R)-8-oxabicyclo[3.2.1]octan-3-yl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 155922369
• Molecular Formula: C34H33Cl2N3O5S
• Molecular Weight: 666.63 g/mol
• Exact Mass: 665.15
• IUPAC Name: 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(5R)-8-oxabicyclo[3.2.1]octan-3-yl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1cc(C2CC3CC[C@H](C2)O3)c2nc(N3C[C@@H]4C[C@H]3C[C@H]4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)sc2c1
• InChI: InChI=1S/C34H33Cl2N3O5S/c35-25-2-1-3-26(36)29(25)31-24(32(44-38-31)16-4-5-16)15-42-27-13-20-8-19(27)14-39(20)34-37-30-23(11-18(33(40)41)12-28(30)45-34)17-9-21-6-7-22(10-17)43-21/h1-3,11-12,16-17,19-22,27H,4-10,13-15H2,(H,40,41)/t17?,19-,20-,21+,22?,27+/m0/s1
• InChIKey: HOXJEVKIEYWRPW-NWSPZKRFSA-N
• XLogP: 8.44
• TPSA: 97.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.63
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(5R)-8-oxabicyclo[3.2.1]octan-3-yl]-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(5R)-8-oxabicyclo[3.2.1]octan-3-yl]-1,3-benzothiazole-6-carboxylic acid (CID 155922369) is 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(5R)-8-oxabicyclo[3.2.1]octan-3-yl]-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(5R)-8-oxabicyclo[3.2.1]octan-3-yl]-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(5R)-8-oxabicyclo[3.2.1]octan-3-yl]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1cc(C2CC3CC[C@H](C2)O3)c2nc(N3C[C@@H]4C[C@H]3C[C@H]4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)sc2c1.

What is the InChIKey of 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(5R)-8-oxabicyclo[3.2.1]octan-3-yl]-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is HOXJEVKIEYWRPW-NWSPZKRFSA-N. The full InChI is InChI=1S/C34H33Cl2N3O5S/c35-25-2-1-3-26(36)29(25)31-24(32(44-38-31)16-4-5-16)15-42-27-13-20-8-19(27)14-39(20)34-37-30-23(11-18(33(40)41)12-28(30)45-34)17-9-21-6-7-22(10-17)43-21/h1-3,11-12,16-17,19-22,27H,4-10,13-15H2,(H,40,41)/t17?,19-,20-,21+,22?,27+/m0/s1.

What are the key properties of 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(5R)-8-oxabicyclo[3.2.1]octan-3-yl]-1,3-benzothiazole-6-carboxylic acid?

2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(5R)-8-oxabicyclo[3.2.1]octan-3-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 666.63 g/mol, XLogP of 8.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(5R)-8-oxabicyclo[3.2.1]octan-3-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 155922369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).