3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide

C16H13BrN2OS — CID 1085238

IUPAC3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1cc(C)c2nc(NC(=O)c3cccc(Br)c3)sc2c1
InChIInChI=1S/C16H13BrN2OS/c1-9-6-10(2)14-13(7-9)21-16(18-14)19-15(20)11-4-3-5-12(17)8-11/h3-8H,1-2H3,(H,18,19,20)
InChIKeySOYKEHXZYADCFC-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.93
Rot. Bonds2

About 3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide

3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 1085238) has the molecular formula C16H13BrN2OS and a molecular weight of 361.26 g/mol. Its IUPAC name is 3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID1085238
Molecular FormulaC16H13BrN2OS
Molecular Weight361.26 g/mol
Exact Mass359.99
IUPAC Name3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1cc(C)c2nc(NC(=O)c3cccc(Br)c3)sc2c1
InChIInChI=1S/C16H13BrN2OS/c1-9-6-10(2)14-13(7-9)21-16(18-14)19-15(20)11-4-3-5-12(17)8-11/h3-8H,1-2H3,(H,18,19,20)
InChIKeySOYKEHXZYADCFC-UHFFFAOYSA-N
XLogP4.93
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide
CID 3318366
5-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 60735708
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(dimethylsulfamoyl)benzamide
CID 2460785
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonylbenzamide
CID 41147823
3-bromo-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 7202745
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 4854567
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodothiophene-3-carboxamide
CID 79693774
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7579392
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide
CID 35999033
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
CID 747456
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2382444

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (CID 1085238) is 3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is Cc1cc(C)c2nc(NC(=O)c3cccc(Br)c3)sc2c1.
What is the InChIKey of 3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is SOYKEHXZYADCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS/c1-9-6-10(2)14-13(7-9)21-16(18-14)19-15(20)11-4-3-5-12(17)8-11/h3-8H,1-2H3,(H,18,19,20).
What are the key properties of 3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 361.26 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 1085238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).