2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate
C57H54Cl4I33N8O6S2- — CID 165005679
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3C4CCC3CN(CCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.O=C(O)c1ccc2nc(N3C4CCC3CN(CCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1
InChIInChI=1S/C29H28Cl2N4O3S.C28H26Cl2N4O3S.I33/c1-37-28(36)17-7-10-23-24(13-17)39-29(32-23)35-18-8-9-19(35)15-34(14-18)12-11-20-26(33-38-27(20)16-5-6-16)25-21(30)3-2-4-22(25)31;29-20-2-1-3-21(30)24(20)25-19(26(37-32-25)15-4-5-15)10-11-33-13-17-7-8-18(14-33)34(17)28-31-22-9-6-16(27(35)36)12-23(22)38-28;1-18-20(4)22(6)24(8)26(10)28(12)30(14)32(16)33(17)31(15)29(13)27(11)25(9)23(7)21(5)19(2)3/h2-4,7,10,13,16,18-19H,5-6,8-9,11-12,14-15H2,1H3;1-3,6,9,12,15,17-18H,4-5,7-8,10-11,13-14H2,(H,35,36);/q;;-1
InChIKeyQTASZXHBYUBCIX-UHFFFAOYSA-N
MW5340.89 g/mol
LogP38.89
Rot. Bonds29
About 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate
2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate (PubChem CID 165005679) has the molecular formula C57H54Cl4I33N8O6S2- and a molecular weight of 5340.89 g/mol. Its IUPAC name is 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate.
Molecular Properties
| Compound Name | 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate |
|---|---|
| PubChem CID | 165005679 |
| Molecular Formula | C57H54Cl4I33N8O6S2- |
| Molecular Weight | 5340.89 g/mol |
| Exact Mass | 5338.08 |
| IUPAC Name | 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate |
| SMILES | COC(=O)c1ccc2nc(N3C4CCC3CN(CCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.O=C(O)c1ccc2nc(N3C4CCC3CN(CCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1 |
| InChI | InChI=1S/C29H28Cl2N4O3S.C28H26Cl2N4O3S.I33/c1-37-28(36)17-7-10-23-24(13-17)39-29(32-23)35-18-8-9-19(35)15-34(14-18)12-11-20-26(33-38-27(20)16-5-6-16)25-21(30)3-2-4-22(25)31;29-20-2-1-3-21(30)24(20)25-19(26(37-32-25)15-4-5-15)10-11-33-13-17-7-8-18(14-33)34(17)28-31-22-9-6-16(27(35)36)12-23(22)38-28;1-18-20(4)22(6)24(8)26(10)28(12)30(14)32(16)33(17)31(15)29(13)27(11)25(9)23(7)21(5)19(2)3/h2-4,7,10,13,16,18-19H,5-6,8-9,11-12,14-15H2,1H3;1-3,6,9,12,15,17-18H,4-5,7-8,10-11,13-14H2,(H,35,36);/q;;-1 |
| InChIKey | QTASZXHBYUBCIX-UHFFFAOYSA-N |
| XLogP | 38.89 |
| TPSA | 154.40 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 110 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5340.89 |
| LogP ≤ 5 | 38.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate (CID 165005679) is 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(N3C4CCC3CN(CCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.O=C(O)c1ccc2nc(N3C4CCC3CN(CCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1.
What is the InChIKey of 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate?
The InChIKey is QTASZXHBYUBCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O3S.C28H26Cl2N4O3S.I33/c1-37-28(36)17-7-10-23-24(13-17)39-29(32-23)35-18-8-9-19(35)15-34(14-18)12-11-20-26(33-38-27(20)16-5-6-16)25-21(30)3-2-4-22(25)31;29-20-2-1-3-21(30)24(20)25-19(26(37-32-25)15-4-5-15)10-11-33-13-17-7-8-18(14-33)34(17)28-31-22-9-6-16(27(35)36)12-23(22)38-28;1-18-20(4)22(6)24(8)26(10)28(12)30(14)32(16)33(17)31(15)29(13)27(11)25(9)23(7)21(5)19(2)3/h2-4,7,10,13,16,18-19H,5-6,8-9,11-12,14-15H2,1H3;1-3,6,9,12,15,17-18H,4-5,7-8,10-11,13-14H2,(H,35,36);/q;;-1.
What are the key properties of 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate?
2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 5340.89 g/mol, XLogP of 38.89, 29 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 165005679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 165005679 — identifiers, structure, computed properties (public domain)
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