2-bromo-6-chloro-1,3-benzothiazole;bromozinc(1+);6-chloro-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;1,1,1-trifluoro-2-methanidyl-2-methylpropane

C24H22Br2Cl2F6N2S2Zn — CID 160951166

IUPAC2-bromo-6-chloro-1,3-benzothiazole;bromozinc(1+);6-chloro-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;1,1,1-trifluoro-2-methanidyl-2-methylpropane
SMILESCC(C)(Cc1nc2ccc(Cl)cc2s1)C(F)(F)F.Clc1ccc2nc(Br)sc2c1.[CH2-]C(C)(C)C(F)(F)F.[Zn+]Br
InChIInChI=1S/C12H11ClF3NS.C7H3BrClNS.C5H8F3.BrH.Zn/c1-11(2,12(14,15)16)6-10-17-8-4-3-7(13)5-9(8)18-10;8-7-10-5-2-1-4(9)3-6(5)11-7;1-4(2,3)5(6,7)8;;/h3-5H,6H2,1-2H3;1-3H;1H2,2-3H3;1H;/q;;-1;;+2/p-1
InChIKeySVTYXNOGTMSPQV-UHFFFAOYSA-M
MW812.68 g/mol
LogP12.04
Rot. Bonds2

About 2-bromo-6-chloro-1,3-benzothiazole;bromozinc(1+);6-chloro-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;1,1,1-trifluoro-2-methanidyl-2-methylpropane

2-bromo-6-chloro-1,3-benzothiazole;bromozinc(1+);6-chloro-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;1,1,1-trifluoro-2-methanidyl-2-methylpropane (PubChem CID 160951166) has the molecular formula C24H22Br2Cl2F6N2S2Zn and a molecular weight of 812.68 g/mol. Its IUPAC name is 2-bromo-6-chloro-1,3-benzothiazole;bromozinc(1+);6-chloro-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;1,1,1-trifluoro-2-methanidyl-2-methylpropane.

Molecular Properties

Compound Name2-bromo-6-chloro-1,3-benzothiazole;bromozinc(1+);6-chloro-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;1,1,1-trifluoro-2-methanidyl-2-methylpropane
PubChem CID160951166
Molecular FormulaC24H22Br2Cl2F6N2S2Zn
Molecular Weight812.68 g/mol
Exact Mass807.82
IUPAC Name2-bromo-6-chloro-1,3-benzothiazole;bromozinc(1+);6-chloro-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;1,1,1-trifluoro-2-methanidyl-2-methylpropane
SMILESCC(C)(Cc1nc2ccc(Cl)cc2s1)C(F)(F)F.Clc1ccc2nc(Br)sc2c1.[CH2-]C(C)(C)C(F)(F)F.[Zn+]Br
InChIInChI=1S/C12H11ClF3NS.C7H3BrClNS.C5H8F3.BrH.Zn/c1-11(2,12(14,15)16)6-10-17-8-4-3-7(13)5-9(8)18-10;8-7-10-5-2-1-4(9)3-6(5)11-7;1-4(2,3)5(6,7)8;;/h3-5H,6H2,1-2H3;1-3H;1H2,2-3H3;1H;/q;;-1;;+2/p-1
InChIKeySVTYXNOGTMSPQV-UHFFFAOYSA-M
XLogP12.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.68
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-6-chloro-1,3-benzothiazole;bromozinc(1+);6-chloro-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;1,1,1-trifluoro-2-methanidyl-2-methylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-6-chloro-1,3-benzothiazole
CID 11499762
1-amino-3-(6-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-ol
CID 79528548
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79528460
4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid
CID 79527845
1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-amine
CID 64671247
1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one
CID 174833116
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 79528112
6-chloro-2-(2-methylbutan-2-yl)-1,3-benzothiazole
CID 70828604
4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline
CID 115340106
6-chloro-N-(2,2-dimethylbutyl)-1,3-benzothiazol-2-amine
CID 103462911
(6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid
CID 122438694
1-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-ol
CID 66002968

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-1,3-benzothiazole;bromozinc(1+);6-chloro-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;1,1,1-trifluoro-2-methanidyl-2-methylpropane?
The IUPAC name of 2-bromo-6-chloro-1,3-benzothiazole;bromozinc(1+);6-chloro-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;1,1,1-trifluoro-2-methanidyl-2-methylpropane (CID 160951166) is 2-bromo-6-chloro-1,3-benzothiazole;bromozinc(1+);6-chloro-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;1,1,1-trifluoro-2-methanidyl-2-methylpropane.
What is the SMILES notation for 2-bromo-6-chloro-1,3-benzothiazole;bromozinc(1+);6-chloro-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;1,1,1-trifluoro-2-methanidyl-2-methylpropane?
The canonical SMILES for 2-bromo-6-chloro-1,3-benzothiazole;bromozinc(1+);6-chloro-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;1,1,1-trifluoro-2-methanidyl-2-methylpropane is CC(C)(Cc1nc2ccc(Cl)cc2s1)C(F)(F)F.Clc1ccc2nc(Br)sc2c1.[CH2-]C(C)(C)C(F)(F)F.[Zn+]Br.
What is the InChIKey of 2-bromo-6-chloro-1,3-benzothiazole;bromozinc(1+);6-chloro-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;1,1,1-trifluoro-2-methanidyl-2-methylpropane?
The InChIKey is SVTYXNOGTMSPQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11ClF3NS.C7H3BrClNS.C5H8F3.BrH.Zn/c1-11(2,12(14,15)16)6-10-17-8-4-3-7(13)5-9(8)18-10;8-7-10-5-2-1-4(9)3-6(5)11-7;1-4(2,3)5(6,7)8;;/h3-5H,6H2,1-2H3;1-3H;1H2,2-3H3;1H;/q;;-1;;+2/p-1.
What are the key properties of 2-bromo-6-chloro-1,3-benzothiazole;bromozinc(1+);6-chloro-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;1,1,1-trifluoro-2-methanidyl-2-methylpropane?
2-bromo-6-chloro-1,3-benzothiazole;bromozinc(1+);6-chloro-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;1,1,1-trifluoro-2-methanidyl-2-methylpropane has a molecular weight of 812.68 g/mol, XLogP of 12.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-1,3-benzothiazole;bromozinc(1+);6-chloro-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;1,1,1-trifluoro-2-methanidyl-2-methylpropane is sourced from PubChem (CID 160951166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).