6-(bromomethyl)-4-(3-chlorophenyl)-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine;4-(3-chlorophenyl)-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid;hydrochloride
C59H45BBrCl4F2N7O2S3 — CID 159316168
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-(bromomethyl)-4-(3-chlorophenyl)-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine;4-(3-chlorophenyl)-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid;hydrochloride
SMILESCN(C)c1ccc(Cc2cc(-c3cccc(Cl)c3)c3ncsc3c2)cn1.Cl.Clc1cccc(-c2cc(CBr)cc3scnc23)c1.Fc1ccc(Cc2cc(-c3cccc(Cl)c3)c3ncsc3c2)cn1.OB(O)c1ccc(F)nc1
InChIInChI=1S/C21H18ClN3S.C19H12ClFN2S.C14H9BrClNS.C5H5BFNO2.ClH/c1-25(2)20-7-6-14(12-23-20)8-15-9-18(16-4-3-5-17(22)11-16)21-19(10-15)26-13-24-21;20-15-3-1-2-14(9-15)16-7-13(8-17-19(16)23-11-24-17)6-12-4-5-18(21)22-10-12;15-7-9-4-12(10-2-1-3-11(16)6-10)14-13(5-9)18-8-17-14;7-5-2-1-4(3-8-5)6(9)10;/h3-7,9-13H,8H2,1-2H3;1-5,7-11H,6H2;1-6,8H,7H2;1-3,9-10H;1H
InChIKeyDMDFFTFNWWQICV-UHFFFAOYSA-N
MW1250.78 g/mol
LogP16.24
Rot. Bonds10
About 6-(bromomethyl)-4-(3-chlorophenyl)-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine;4-(3-chlorophenyl)-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid;hydrochloride
6-(bromomethyl)-4-(3-chlorophenyl)-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine;4-(3-chlorophenyl)-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid;hydrochloride (PubChem CID 159316168) has the molecular formula C59H45BBrCl4F2N7O2S3 and a molecular weight of 1250.78 g/mol. Its IUPAC name is 6-(bromomethyl)-4-(3-chlorophenyl)-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine;4-(3-chlorophenyl)-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid;hydrochloride.
Molecular Properties
| Compound Name | 6-(bromomethyl)-4-(3-chlorophenyl)-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine;4-(3-chlorophenyl)-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid;hydrochloride |
|---|---|
| PubChem CID | 159316168 |
| Molecular Formula | C59H45BBrCl4F2N7O2S3 |
| Molecular Weight | 1250.78 g/mol |
| Exact Mass | 1247.08 |
| IUPAC Name | 6-(bromomethyl)-4-(3-chlorophenyl)-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine;4-(3-chlorophenyl)-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid;hydrochloride |
| SMILES | CN(C)c1ccc(Cc2cc(-c3cccc(Cl)c3)c3ncsc3c2)cn1.Cl.Clc1cccc(-c2cc(CBr)cc3scnc23)c1.Fc1ccc(Cc2cc(-c3cccc(Cl)c3)c3ncsc3c2)cn1.OB(O)c1ccc(F)nc1 |
| InChI | InChI=1S/C21H18ClN3S.C19H12ClFN2S.C14H9BrClNS.C5H5BFNO2.ClH/c1-25(2)20-7-6-14(12-23-20)8-15-9-18(16-4-3-5-17(22)11-16)21-19(10-15)26-13-24-21;20-15-3-1-2-14(9-15)16-7-13(8-17-19(16)23-11-24-17)6-12-4-5-18(21)22-10-12;15-7-9-4-12(10-2-1-3-11(16)6-10)14-13(5-9)18-8-17-14;7-5-2-1-4(3-8-5)6(9)10;/h3-7,9-13H,8H2,1-2H3;1-5,7-11H,6H2;1-6,8H,7H2;1-3,9-10H;1H |
| InChIKey | DMDFFTFNWWQICV-UHFFFAOYSA-N |
| XLogP | 16.24 |
| TPSA | 121.04 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 79 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1250.78 |
| LogP ≤ 5 | 16.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 6-(bromomethyl)-4-(3-chlorophenyl)-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine;4-(3-chlorophenyl)-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid;hydrochloride?
The IUPAC name of 6-(bromomethyl)-4-(3-chlorophenyl)-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine;4-(3-chlorophenyl)-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid;hydrochloride (CID 159316168) is 6-(bromomethyl)-4-(3-chlorophenyl)-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine;4-(3-chlorophenyl)-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid;hydrochloride.
What is the SMILES notation for 6-(bromomethyl)-4-(3-chlorophenyl)-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine;4-(3-chlorophenyl)-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid;hydrochloride?
The canonical SMILES for 6-(bromomethyl)-4-(3-chlorophenyl)-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine;4-(3-chlorophenyl)-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid;hydrochloride is CN(C)c1ccc(Cc2cc(-c3cccc(Cl)c3)c3ncsc3c2)cn1.Cl.Clc1cccc(-c2cc(CBr)cc3scnc23)c1.Fc1ccc(Cc2cc(-c3cccc(Cl)c3)c3ncsc3c2)cn1.OB(O)c1ccc(F)nc1.
What is the InChIKey of 6-(bromomethyl)-4-(3-chlorophenyl)-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine;4-(3-chlorophenyl)-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid;hydrochloride?
The InChIKey is DMDFFTFNWWQICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3S.C19H12ClFN2S.C14H9BrClNS.C5H5BFNO2.ClH/c1-25(2)20-7-6-14(12-23-20)8-15-9-18(16-4-3-5-17(22)11-16)21-19(10-15)26-13-24-21;20-15-3-1-2-14(9-15)16-7-13(8-17-19(16)23-11-24-17)6-12-4-5-18(21)22-10-12;15-7-9-4-12(10-2-1-3-11(16)6-10)14-13(5-9)18-8-17-14;7-5-2-1-4(3-8-5)6(9)10;/h3-7,9-13H,8H2,1-2H3;1-5,7-11H,6H2;1-6,8H,7H2;1-3,9-10H;1H.
What are the key properties of 6-(bromomethyl)-4-(3-chlorophenyl)-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine;4-(3-chlorophenyl)-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid;hydrochloride?
6-(bromomethyl)-4-(3-chlorophenyl)-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine;4-(3-chlorophenyl)-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid;hydrochloride has a molecular weight of 1250.78 g/mol, XLogP of 16.24, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-4-(3-chlorophenyl)-1,3-benzothiazole;5-[[4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine;4-(3-chlorophenyl)-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;(6-fluoro-3-pyridinyl)boronic acid;hydrochloride is sourced from PubChem (CID 159316168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 159316168 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.