4-bromo-6-methyl-1,3-benzothiazol-2-amine;4-bromo-6-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-6-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazol-2-amine

C44H37BBr2Cl2N6O2S4 — CID 160882866

IUPAC4-bromo-6-methyl-1,3-benzothiazol-2-amine;4-bromo-6-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-6-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazol-2-amine
SMILESCc1cc(-c2cccc(Cl)c2)c2ncsc2c1.Cc1cc(Br)c2nc(N)sc2c1.Cc1cc(Br)c2ncsc2c1.Cc1ccc2nc(N)sc2c1.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C14H10ClNS.C8H7BrN2S.C8H6BrNS.C8H8N2S.C6H6BClO2/c1-9-5-12(10-3-2-4-11(15)7-10)14-13(6-9)17-8-16-14;1-4-2-5(9)7-6(3-4)12-8(10)11-7;1-5-2-6(9)8-7(3-5)11-4-10-8;1-5-2-3-6-7(4-5)11-8(9)10-6;8-6-3-1-2-5(4-6)7(9)10/h2-8H,1H3;2-3H,1H3,(H2,10,11);2-4H,1H3;2-4H,1H3,(H2,9,10);1-4,9-10H
InChIKeySNGJZIGFGGLQIN-UHFFFAOYSA-N
MW1051.61 g/mol
LogP13.45
Rot. Bonds2

About 4-bromo-6-methyl-1,3-benzothiazol-2-amine;4-bromo-6-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-6-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazol-2-amine

4-bromo-6-methyl-1,3-benzothiazol-2-amine;4-bromo-6-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-6-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazol-2-amine (PubChem CID 160882866) has the molecular formula C44H37BBr2Cl2N6O2S4 and a molecular weight of 1051.61 g/mol. Its IUPAC name is 4-bromo-6-methyl-1,3-benzothiazol-2-amine;4-bromo-6-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-6-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-bromo-6-methyl-1,3-benzothiazol-2-amine;4-bromo-6-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-6-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazol-2-amine
PubChem CID160882866
Molecular FormulaC44H37BBr2Cl2N6O2S4
Molecular Weight1051.61 g/mol
Exact Mass1047.97
IUPAC Name4-bromo-6-methyl-1,3-benzothiazol-2-amine;4-bromo-6-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-6-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazol-2-amine
SMILESCc1cc(-c2cccc(Cl)c2)c2ncsc2c1.Cc1cc(Br)c2nc(N)sc2c1.Cc1cc(Br)c2ncsc2c1.Cc1ccc2nc(N)sc2c1.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C14H10ClNS.C8H7BrN2S.C8H6BrNS.C8H8N2S.C6H6BClO2/c1-9-5-12(10-3-2-4-11(15)7-10)14-13(6-9)17-8-16-14;1-4-2-5(9)7-6(3-4)12-8(10)11-7;1-5-2-6(9)8-7(3-5)11-4-10-8;1-5-2-3-6-7(4-5)11-8(9)10-6;8-6-3-1-2-5(4-6)7(9)10/h2-8H,1H3;2-3H,1H3,(H2,10,11);2-4H,1H3;2-4H,1H3,(H2,9,10);1-4,9-10H
InChIKeySNGJZIGFGGLQIN-UHFFFAOYSA-N
XLogP13.45
TPSA144.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.61
LogP ≤ 513.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methyl-1,3-benzothiazol-2-amine;4-bromo-6-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-6-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of 4-bromo-6-methyl-1,3-benzothiazol-2-amine;4-bromo-6-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-6-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazol-2-amine (CID 160882866) is 4-bromo-6-methyl-1,3-benzothiazol-2-amine;4-bromo-6-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-6-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-bromo-6-methyl-1,3-benzothiazol-2-amine;4-bromo-6-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-6-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-bromo-6-methyl-1,3-benzothiazol-2-amine;4-bromo-6-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-6-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazol-2-amine is Cc1cc(-c2cccc(Cl)c2)c2ncsc2c1.Cc1cc(Br)c2nc(N)sc2c1.Cc1cc(Br)c2ncsc2c1.Cc1ccc2nc(N)sc2c1.OB(O)c1cccc(Cl)c1.
What is the InChIKey of 4-bromo-6-methyl-1,3-benzothiazol-2-amine;4-bromo-6-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-6-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazol-2-amine?
The InChIKey is SNGJZIGFGGLQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNS.C8H7BrN2S.C8H6BrNS.C8H8N2S.C6H6BClO2/c1-9-5-12(10-3-2-4-11(15)7-10)14-13(6-9)17-8-16-14;1-4-2-5(9)7-6(3-4)12-8(10)11-7;1-5-2-6(9)8-7(3-5)11-4-10-8;1-5-2-3-6-7(4-5)11-8(9)10-6;8-6-3-1-2-5(4-6)7(9)10/h2-8H,1H3;2-3H,1H3,(H2,10,11);2-4H,1H3;2-4H,1H3,(H2,9,10);1-4,9-10H.
What are the key properties of 4-bromo-6-methyl-1,3-benzothiazol-2-amine;4-bromo-6-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-6-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazol-2-amine?
4-bromo-6-methyl-1,3-benzothiazol-2-amine;4-bromo-6-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-6-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazol-2-amine has a molecular weight of 1051.61 g/mol, XLogP of 13.45, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methyl-1,3-benzothiazol-2-amine;4-bromo-6-methyl-1,3-benzothiazole;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-6-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 160882866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).