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

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 Name6-(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 CID159316168
Molecular FormulaC59H45BBrCl4F2N7O2S3
Molecular Weight1250.78 g/mol
Exact Mass1247.08
IUPAC Name6-(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
XLogP16.24
TPSA121.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001250.78
LogP ≤ 516.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

Analyze 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 with MolForge

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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).