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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[(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
SMILESO=C(O)c1cc(C2CC3CC[C@H](C2)O3)c2nc(N3C[C@@H]4C[C@H]3C[C@H]4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)sc2c1
InChIInChI=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
InChIKeyHOXJEVKIEYWRPW-NWSPZKRFSA-N
MW666.63 g/mol
LogP8.44
Rot. Bonds8
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).
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Sources
- PubChem CID 155922369 — identifiers, structure, computed properties (public domain)
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