1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;methane;2-(1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]ethanone;tributyl(1,3-thiazol-2-yl)stannane

C48H53BrN6O4S6Sn — CID 158823811

IUPAC1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;methane;2-(1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]ethanone;tributyl(1,3-thiazol-2-yl)stannane
SMILESC.CC(=O)c1ccc2nc(-c3nccs3)sc2c1.CC(=O)c1ccc2nc(Br)sc2c1.CCCC[Sn](CCCC)(CCCC)c1nccs1.O=C(O)c1ccc2nc(-c3nccs3)sc2c1
InChIInChI=1S/C12H8N2OS2.C11H6N2O2S2.C9H6BrNOS.3C4H9.C3H2NS.CH4.Sn/c1-7(15)8-2-3-9-10(6-8)17-12(14-9)11-13-4-5-16-11;14-11(15)6-1-2-7-8(5-6)17-10(13-7)9-12-3-4-16-9;1-5(12)6-2-3-7-8(4-6)13-9(10)11-7;3*1-3-4-2;1-2-5-3-4-1;;/h2-6H,1H3;1-5H,(H,14,15);2-4H,1H3;3*1,3-4H2,2H3;1-2H;1H4;
InChIKeyIWEWCSSXBBHZOT-UHFFFAOYSA-N
MW1169.01 g/mol
LogP15.84
Rot. Bonds15

About 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;methane;2-(1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]ethanone;tributyl(1,3-thiazol-2-yl)stannane

1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;methane;2-(1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]ethanone;tributyl(1,3-thiazol-2-yl)stannane (PubChem CID 158823811) has the molecular formula C48H53BrN6O4S6Sn and a molecular weight of 1169.01 g/mol. Its IUPAC name is 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;methane;2-(1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]ethanone;tributyl(1,3-thiazol-2-yl)stannane.

Molecular Properties

Compound Name1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;methane;2-(1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]ethanone;tributyl(1,3-thiazol-2-yl)stannane
PubChem CID158823811
Molecular FormulaC48H53BrN6O4S6Sn
Molecular Weight1169.01 g/mol
Exact Mass1168.07
IUPAC Name1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;methane;2-(1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]ethanone;tributyl(1,3-thiazol-2-yl)stannane
SMILESC.CC(=O)c1ccc2nc(-c3nccs3)sc2c1.CC(=O)c1ccc2nc(Br)sc2c1.CCCC[Sn](CCCC)(CCCC)c1nccs1.O=C(O)c1ccc2nc(-c3nccs3)sc2c1
InChIInChI=1S/C12H8N2OS2.C11H6N2O2S2.C9H6BrNOS.3C4H9.C3H2NS.CH4.Sn/c1-7(15)8-2-3-9-10(6-8)17-12(14-9)11-13-4-5-16-11;14-11(15)6-1-2-7-8(5-6)17-10(13-7)9-12-3-4-16-9;1-5(12)6-2-3-7-8(4-6)13-9(10)11-7;3*1-3-4-2;1-2-5-3-4-1;;/h2-6H,1H3;1-5H,(H,14,15);2-4H,1H3;3*1,3-4H2,2H3;1-2H;1H4;
InChIKeyIWEWCSSXBBHZOT-UHFFFAOYSA-N
XLogP15.84
TPSA148.78 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.01
LogP ≤ 515.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;methane;2-(1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]ethanone;tributyl(1,3-thiazol-2-yl)stannane with MolForge

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Related Compounds

1-(2-bromo-1,3-benzothiazol-6-yl)ethanone
CID 11673296
1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone
CID 46894467
2-acetyl-1,3-benzothiazole-6-carboxylic acid
CID 83383444
2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107470356
2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107970768
2-(1H-pyrazol-5-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107470253
2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470328
1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane
CID 157360583
2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470389
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
5-acetyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid
CID 106696108
2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470320

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;methane;2-(1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]ethanone;tributyl(1,3-thiazol-2-yl)stannane?
The IUPAC name of 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;methane;2-(1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]ethanone;tributyl(1,3-thiazol-2-yl)stannane (CID 158823811) is 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;methane;2-(1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]ethanone;tributyl(1,3-thiazol-2-yl)stannane.
What is the SMILES notation for 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;methane;2-(1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]ethanone;tributyl(1,3-thiazol-2-yl)stannane?
The canonical SMILES for 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;methane;2-(1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]ethanone;tributyl(1,3-thiazol-2-yl)stannane is C.CC(=O)c1ccc2nc(-c3nccs3)sc2c1.CC(=O)c1ccc2nc(Br)sc2c1.CCCC[Sn](CCCC)(CCCC)c1nccs1.O=C(O)c1ccc2nc(-c3nccs3)sc2c1.
What is the InChIKey of 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;methane;2-(1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]ethanone;tributyl(1,3-thiazol-2-yl)stannane?
The InChIKey is IWEWCSSXBBHZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2OS2.C11H6N2O2S2.C9H6BrNOS.3C4H9.C3H2NS.CH4.Sn/c1-7(15)8-2-3-9-10(6-8)17-12(14-9)11-13-4-5-16-11;14-11(15)6-1-2-7-8(5-6)17-10(13-7)9-12-3-4-16-9;1-5(12)6-2-3-7-8(4-6)13-9(10)11-7;3*1-3-4-2;1-2-5-3-4-1;;/h2-6H,1H3;1-5H,(H,14,15);2-4H,1H3;3*1,3-4H2,2H3;1-2H;1H4;.
What are the key properties of 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;methane;2-(1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]ethanone;tributyl(1,3-thiazol-2-yl)stannane?
1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;methane;2-(1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]ethanone;tributyl(1,3-thiazol-2-yl)stannane has a molecular weight of 1169.01 g/mol, XLogP of 15.84, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;methane;2-(1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]ethanone;tributyl(1,3-thiazol-2-yl)stannane is sourced from PubChem (CID 158823811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).