4-bromo-2,6-dimethyl-1,3-benzothiazole;6-(bromomethyl)-4-(3-chlorophenyl)-2-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-dimethyl-1,3-benzothiazole;2,6-dibromoaniline;N-(2,6-dibromo-4-methylphenyl)acetamide;N-(2,6-dibromo-4-methylphenyl)ethanethioamide;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C82H85B2Br8Cl3N8O5S4 — CID 159820757

IUPAC4-bromo-2,6-dimethyl-1,3-benzothiazole;6-(bromomethyl)-4-(3-chlorophenyl)-2-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-dimethyl-1,3-benzothiazole;2,6-dibromoaniline;N-(2,6-dibromo-4-methylphenyl)acetamide;N-(2,6-dibromo-4-methylphenyl)ethanethioamide;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESC.C.CC(=O)Nc1c(Br)cc(C)cc1Br.CC(=S)Nc1c(Br)cc(C)cc1Br.CC1(C)OB(c2ccc(N)nc2)OC1(C)C.Cc1cc(-c2cccc(Cl)c2)c2nc(C)sc2c1.Cc1cc(Br)c2nc(C)sc2c1.Cc1nc2c(-c3cccc(Cl)c3)cc(CBr)cc2s1.Nc1c(Br)cccc1Br.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C15H11BrClNS.C15H12ClNS.C11H17BN2O2.C9H9Br2NO.C9H9Br2NS.C9H8BrNS.C6H6BClO2.C6H5Br2N.2CH4/c1-9-18-15-13(11-3-2-4-12(17)7-11)5-10(8-16)6-14(15)19-9;1-9-6-13(11-4-3-5-12(16)8-11)15-14(7-9)18-10(2)17-15;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;2*1-5-3-7(10)9(8(11)4-5)12-6(2)13;1-5-3-7(10)9-8(4-5)12-6(2)11-9;8-6-3-1-2-5(4-6)7(9)10;7-4-2-1-3-5(8)6(4)9;;/h2-7H,8H2,1H3;3-8H,1-2H3;5-7H,1-4H3,(H2,13,14);2*3-4H,1-2H3,(H,12,13);3-4H,1-2H3;1-4,9-10H;1-3H,9H2;2*1H4
InChIKeyNMEVGOPOKZQKMB-UHFFFAOYSA-N
MW2158.12 g/mol
LogP27.54
Rot. Bonds7

About 4-bromo-2,6-dimethyl-1,3-benzothiazole;6-(bromomethyl)-4-(3-chlorophenyl)-2-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-dimethyl-1,3-benzothiazole;2,6-dibromoaniline;N-(2,6-dibromo-4-methylphenyl)acetamide;N-(2,6-dibromo-4-methylphenyl)ethanethioamide;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

4-bromo-2,6-dimethyl-1,3-benzothiazole;6-(bromomethyl)-4-(3-chlorophenyl)-2-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-dimethyl-1,3-benzothiazole;2,6-dibromoaniline;N-(2,6-dibromo-4-methylphenyl)acetamide;N-(2,6-dibromo-4-methylphenyl)ethanethioamide;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 159820757) has the molecular formula C82H85B2Br8Cl3N8O5S4 and a molecular weight of 2158.12 g/mol. Its IUPAC name is 4-bromo-2,6-dimethyl-1,3-benzothiazole;6-(bromomethyl)-4-(3-chlorophenyl)-2-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-dimethyl-1,3-benzothiazole;2,6-dibromoaniline;N-(2,6-dibromo-4-methylphenyl)acetamide;N-(2,6-dibromo-4-methylphenyl)ethanethioamide;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name4-bromo-2,6-dimethyl-1,3-benzothiazole;6-(bromomethyl)-4-(3-chlorophenyl)-2-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-dimethyl-1,3-benzothiazole;2,6-dibromoaniline;N-(2,6-dibromo-4-methylphenyl)acetamide;N-(2,6-dibromo-4-methylphenyl)ethanethioamide;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID159820757
Molecular FormulaC82H85B2Br8Cl3N8O5S4
Molecular Weight2158.12 g/mol
Exact Mass2147.82
IUPAC Name4-bromo-2,6-dimethyl-1,3-benzothiazole;6-(bromomethyl)-4-(3-chlorophenyl)-2-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-dimethyl-1,3-benzothiazole;2,6-dibromoaniline;N-(2,6-dibromo-4-methylphenyl)acetamide;N-(2,6-dibromo-4-methylphenyl)ethanethioamide;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESC.C.CC(=O)Nc1c(Br)cc(C)cc1Br.CC(=S)Nc1c(Br)cc(C)cc1Br.CC1(C)OB(c2ccc(N)nc2)OC1(C)C.Cc1cc(-c2cccc(Cl)c2)c2nc(C)sc2c1.Cc1cc(Br)c2nc(C)sc2c1.Cc1nc2c(-c3cccc(Cl)c3)cc(CBr)cc2s1.Nc1c(Br)cccc1Br.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C15H11BrClNS.C15H12ClNS.C11H17BN2O2.C9H9Br2NO.C9H9Br2NS.C9H8BrNS.C6H6BClO2.C6H5Br2N.2CH4/c1-9-18-15-13(11-3-2-4-12(17)7-11)5-10(8-16)6-14(15)19-9;1-9-6-13(11-4-3-5-12(16)8-11)15-14(7-9)18-10(2)17-15;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;2*1-5-3-7(10)9(8(11)4-5)12-6(2)13;1-5-3-7(10)9-8(4-5)12-6(2)11-9;8-6-3-1-2-5(4-6)7(9)10;7-4-2-1-3-5(8)6(4)9;;/h2-7H,8H2,1H3;3-8H,1-2H3;5-7H,1-4H3,(H2,13,14);2*3-4H,1-2H3,(H,12,13);3-4H,1-2H3;1-4,9-10H;1-3H,9H2;2*1H4
InChIKeyNMEVGOPOKZQKMB-UHFFFAOYSA-N
XLogP27.54
TPSA203.65 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002158.12
LogP ≤ 527.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-bromo-2,6-dimethyl-1,3-benzothiazole;6-(bromomethyl)-4-(3-chlorophenyl)-2-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-dimethyl-1,3-benzothiazole;2,6-dibromoaniline;N-(2,6-dibromo-4-methylphenyl)acetamide;N-(2,6-dibromo-4-methylphenyl)ethanethioamide;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dimethyl-1,3-benzothiazole;6-(bromomethyl)-4-(3-chlorophenyl)-2-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-dimethyl-1,3-benzothiazole;2,6-dibromoaniline;N-(2,6-dibromo-4-methylphenyl)acetamide;N-(2,6-dibromo-4-methylphenyl)ethanethioamide;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of 4-bromo-2,6-dimethyl-1,3-benzothiazole;6-(bromomethyl)-4-(3-chlorophenyl)-2-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-dimethyl-1,3-benzothiazole;2,6-dibromoaniline;N-(2,6-dibromo-4-methylphenyl)acetamide;N-(2,6-dibromo-4-methylphenyl)ethanethioamide;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 159820757) is 4-bromo-2,6-dimethyl-1,3-benzothiazole;6-(bromomethyl)-4-(3-chlorophenyl)-2-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-dimethyl-1,3-benzothiazole;2,6-dibromoaniline;N-(2,6-dibromo-4-methylphenyl)acetamide;N-(2,6-dibromo-4-methylphenyl)ethanethioamide;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for 4-bromo-2,6-dimethyl-1,3-benzothiazole;6-(bromomethyl)-4-(3-chlorophenyl)-2-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-dimethyl-1,3-benzothiazole;2,6-dibromoaniline;N-(2,6-dibromo-4-methylphenyl)acetamide;N-(2,6-dibromo-4-methylphenyl)ethanethioamide;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for 4-bromo-2,6-dimethyl-1,3-benzothiazole;6-(bromomethyl)-4-(3-chlorophenyl)-2-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-dimethyl-1,3-benzothiazole;2,6-dibromoaniline;N-(2,6-dibromo-4-methylphenyl)acetamide;N-(2,6-dibromo-4-methylphenyl)ethanethioamide;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is C.C.CC(=O)Nc1c(Br)cc(C)cc1Br.CC(=S)Nc1c(Br)cc(C)cc1Br.CC1(C)OB(c2ccc(N)nc2)OC1(C)C.Cc1cc(-c2cccc(Cl)c2)c2nc(C)sc2c1.Cc1cc(Br)c2nc(C)sc2c1.Cc1nc2c(-c3cccc(Cl)c3)cc(CBr)cc2s1.Nc1c(Br)cccc1Br.OB(O)c1cccc(Cl)c1.
What is the InChIKey of 4-bromo-2,6-dimethyl-1,3-benzothiazole;6-(bromomethyl)-4-(3-chlorophenyl)-2-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-dimethyl-1,3-benzothiazole;2,6-dibromoaniline;N-(2,6-dibromo-4-methylphenyl)acetamide;N-(2,6-dibromo-4-methylphenyl)ethanethioamide;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is NMEVGOPOKZQKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNS.C15H12ClNS.C11H17BN2O2.C9H9Br2NO.C9H9Br2NS.C9H8BrNS.C6H6BClO2.C6H5Br2N.2CH4/c1-9-18-15-13(11-3-2-4-12(17)7-11)5-10(8-16)6-14(15)19-9;1-9-6-13(11-4-3-5-12(16)8-11)15-14(7-9)18-10(2)17-15;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;2*1-5-3-7(10)9(8(11)4-5)12-6(2)13;1-5-3-7(10)9-8(4-5)12-6(2)11-9;8-6-3-1-2-5(4-6)7(9)10;7-4-2-1-3-5(8)6(4)9;;/h2-7H,8H2,1H3;3-8H,1-2H3;5-7H,1-4H3,(H2,13,14);2*3-4H,1-2H3,(H,12,13);3-4H,1-2H3;1-4,9-10H;1-3H,9H2;2*1H4.
What are the key properties of 4-bromo-2,6-dimethyl-1,3-benzothiazole;6-(bromomethyl)-4-(3-chlorophenyl)-2-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-dimethyl-1,3-benzothiazole;2,6-dibromoaniline;N-(2,6-dibromo-4-methylphenyl)acetamide;N-(2,6-dibromo-4-methylphenyl)ethanethioamide;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
4-bromo-2,6-dimethyl-1,3-benzothiazole;6-(bromomethyl)-4-(3-chlorophenyl)-2-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-dimethyl-1,3-benzothiazole;2,6-dibromoaniline;N-(2,6-dibromo-4-methylphenyl)acetamide;N-(2,6-dibromo-4-methylphenyl)ethanethioamide;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 2158.12 g/mol, XLogP of 27.54, 7 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dimethyl-1,3-benzothiazole;6-(bromomethyl)-4-(3-chlorophenyl)-2-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-dimethyl-1,3-benzothiazole;2,6-dibromoaniline;N-(2,6-dibromo-4-methylphenyl)acetamide;N-(2,6-dibromo-4-methylphenyl)ethanethioamide;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 159820757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).