2-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;2-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide;2-[6-[4-(3,3-dimethylbutanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;[4-(3,3-dimethylbutanoyl)phenyl]boronic acid

C59H72BBr2N9O17S8 — CID 160515290

IUPAC2-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;2-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide;2-[6-[4-(3,3-dimethylbutanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;[4-(3,3-dimethylbutanoyl)phenyl]boronic acid
SMILESCC(C)(C)CC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1.CC(C)(C)CC(=O)c1ccc(B(O)O)cc1.CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(Br)cc2s1.NS(=O)(=O)CCNC(=O)Cc1nc2ccc(Br)cc2s1
InChIInChI=1S/C24H29N3O6S3.C12H17BO3.C12H14BrN3O5S3.C11H12BrN3O3S2/c1-24(2,3)14-19(28)16-7-5-15(6-8-16)17-9-10-18-20(13-17)34-23(27-18)21(35(4,30)31)22(29)26-11-12-36(25,32)33;1-12(2,3)8-11(14)9-4-6-10(7-5-9)13(15)16;1-23(18,19)10(11(17)15-4-5-24(14,20)21)12-16-8-3-2-7(13)6-9(8)22-12;12-7-1-2-8-9(5-7)19-11(15-8)6-10(16)14-3-4-20(13,17)18/h5-10,13,21H,11-12,14H2,1-4H3,(H,26,29)(H2,25,32,33);4-7,15-16H,8H2,1-3H3;2-3,6,10H,4-5H2,1H3,(H,15,17)(H2,14,20,21);1-2,5H,3-4,6H2,(H,14,16)(H2,13,17,18)
InChIKeyQTOMPUWRUUJZOA-UHFFFAOYSA-N
MW1606.43 g/mol
LogP5.61
Rot. Bonds23

About 2-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;2-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide;2-[6-[4-(3,3-dimethylbutanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;[4-(3,3-dimethylbutanoyl)phenyl]boronic acid

2-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;2-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide;2-[6-[4-(3,3-dimethylbutanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;[4-(3,3-dimethylbutanoyl)phenyl]boronic acid (PubChem CID 160515290) has the molecular formula C59H72BBr2N9O17S8 and a molecular weight of 1606.43 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;2-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide;2-[6-[4-(3,3-dimethylbutanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;[4-(3,3-dimethylbutanoyl)phenyl]boronic acid.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;2-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide;2-[6-[4-(3,3-dimethylbutanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;[4-(3,3-dimethylbutanoyl)phenyl]boronic acid
PubChem CID160515290
Molecular FormulaC59H72BBr2N9O17S8
Molecular Weight1606.43 g/mol
Exact Mass1603.13
IUPAC Name2-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;2-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide;2-[6-[4-(3,3-dimethylbutanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;[4-(3,3-dimethylbutanoyl)phenyl]boronic acid
SMILESCC(C)(C)CC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1.CC(C)(C)CC(=O)c1ccc(B(O)O)cc1.CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(Br)cc2s1.NS(=O)(=O)CCNC(=O)Cc1nc2ccc(Br)cc2s1
InChIInChI=1S/C24H29N3O6S3.C12H17BO3.C12H14BrN3O5S3.C11H12BrN3O3S2/c1-24(2,3)14-19(28)16-7-5-15(6-8-16)17-9-10-18-20(13-17)34-23(27-18)21(35(4,30)31)22(29)26-11-12-36(25,32)33;1-12(2,3)8-11(14)9-4-6-10(7-5-9)13(15)16;1-23(18,19)10(11(17)15-4-5-24(14,20)21)12-16-8-3-2-7(13)6-9(8)22-12;12-7-1-2-8-9(5-7)19-11(15-8)6-10(16)14-3-4-20(13,17)18/h5-10,13,21H,11-12,14H2,1-4H3,(H,26,29)(H2,25,32,33);4-7,15-16H,8H2,1-3H3;2-3,6,10H,4-5H2,1H3,(H,15,17)(H2,14,20,21);1-2,5H,3-4,6H2,(H,14,16)(H2,13,17,18)
InChIKeyQTOMPUWRUUJZOA-UHFFFAOYSA-N
XLogP5.61
TPSA449.33 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001606.43
LogP ≤ 55.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;2-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide;2-[6-[4-(3,3-dimethylbutanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;[4-(3,3-dimethylbutanoyl)phenyl]boronic acid with MolForge

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Related Compounds

2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide
CID 157372129
2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
CID 147887786
2-(6-bromo-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfonyl]-N-(2-sulfamoylethyl)acetamide
CID 123822474
2-methylsulfonyl-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide
CID 118226891
2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)propanamide
CID 144557165
2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide
CID 58470188
4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(4-hydroxy-2-methylbutan-2-yl)benzamide
CID 138374764
N-(5-methylsulfonyl-2-oxopentyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470501
N-(2-hydroxy-2-methylpropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470271
4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
CID 138374766
1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one
CID 82379286
N-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 88894975

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;2-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide;2-[6-[4-(3,3-dimethylbutanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;[4-(3,3-dimethylbutanoyl)phenyl]boronic acid?
The IUPAC name of 2-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;2-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide;2-[6-[4-(3,3-dimethylbutanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;[4-(3,3-dimethylbutanoyl)phenyl]boronic acid (CID 160515290) is 2-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;2-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide;2-[6-[4-(3,3-dimethylbutanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;[4-(3,3-dimethylbutanoyl)phenyl]boronic acid.
What is the SMILES notation for 2-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;2-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide;2-[6-[4-(3,3-dimethylbutanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;[4-(3,3-dimethylbutanoyl)phenyl]boronic acid?
The canonical SMILES for 2-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;2-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide;2-[6-[4-(3,3-dimethylbutanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;[4-(3,3-dimethylbutanoyl)phenyl]boronic acid is CC(C)(C)CC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1.CC(C)(C)CC(=O)c1ccc(B(O)O)cc1.CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(Br)cc2s1.NS(=O)(=O)CCNC(=O)Cc1nc2ccc(Br)cc2s1.
What is the InChIKey of 2-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;2-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide;2-[6-[4-(3,3-dimethylbutanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;[4-(3,3-dimethylbutanoyl)phenyl]boronic acid?
The InChIKey is QTOMPUWRUUJZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S3.C12H17BO3.C12H14BrN3O5S3.C11H12BrN3O3S2/c1-24(2,3)14-19(28)16-7-5-15(6-8-16)17-9-10-18-20(13-17)34-23(27-18)21(35(4,30)31)22(29)26-11-12-36(25,32)33;1-12(2,3)8-11(14)9-4-6-10(7-5-9)13(15)16;1-23(18,19)10(11(17)15-4-5-24(14,20)21)12-16-8-3-2-7(13)6-9(8)22-12;12-7-1-2-8-9(5-7)19-11(15-8)6-10(16)14-3-4-20(13,17)18/h5-10,13,21H,11-12,14H2,1-4H3,(H,26,29)(H2,25,32,33);4-7,15-16H,8H2,1-3H3;2-3,6,10H,4-5H2,1H3,(H,15,17)(H2,14,20,21);1-2,5H,3-4,6H2,(H,14,16)(H2,13,17,18).
What are the key properties of 2-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;2-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide;2-[6-[4-(3,3-dimethylbutanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;[4-(3,3-dimethylbutanoyl)phenyl]boronic acid?
2-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;2-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide;2-[6-[4-(3,3-dimethylbutanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;[4-(3,3-dimethylbutanoyl)phenyl]boronic acid has a molecular weight of 1606.43 g/mol, XLogP of 5.61, 23 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;2-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide;2-[6-[4-(3,3-dimethylbutanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;[4-(3,3-dimethylbutanoyl)phenyl]boronic acid is sourced from PubChem (CID 160515290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).