2-(4-bromo-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide

C12H13BrN2O2S — CID 178049407

IUPAC2-(4-bromo-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
SMILESCOc1cc(Br)c2nc(C(C)(C)C(N)=O)sc2c1
InChIInChI=1S/C12H13BrN2O2S/c1-12(2,10(14)16)11-15-9-7(13)4-6(17-3)5-8(9)18-11/h4-5H,1-3H3,(H2,14,16)
InChIKeyBUPGWELHLHPEMN-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.83
Rot. Bonds3

About 2-(4-bromo-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide

2-(4-bromo-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide (PubChem CID 178049407) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is 2-(4-bromo-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-bromo-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
PubChem CID178049407
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name2-(4-bromo-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
SMILESCOc1cc(Br)c2nc(C(C)(C)C(N)=O)sc2c1
InChIInChI=1S/C12H13BrN2O2S/c1-12(2,10(14)16)11-15-9-7(13)4-6(17-3)5-8(9)18-11/h4-5H,1-3H3,(H2,14,16)
InChIKeyBUPGWELHLHPEMN-UHFFFAOYSA-N
XLogP2.83
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-tert-butyl-6-methoxy-1,3-benzothiazole
CID 146163543
4-bromo-6-methoxy-N-methyl-1,3-benzothiazol-2-amine
CID 82549421
4,6-dimethoxy-1,3-benzothiazole-2-carboxamide
CID 131858263
tert-butyl N-[2-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)propan-2-yl]carbamate
CID 178049081
[3-bromo-2-(4-methoxyphenyl)-1-benzothiophen-6-yl] carbamate
CID 69044939
(3-bromo-6-methoxythieno[3,2-b]pyridin-2-yl) carbamate
CID 129314070
2-chloro-6-methoxy-1,3-benzothiazol-4-amine
CID 53412789
1,3,5-trimethoxybenzene;urea
CID 174919725
N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
CID 91680976
N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-3-methoxynaphthalene-2-carboxamide
CID 91680985
1-(2-amino-6-methoxy-1,3-benzothiazol-4-yl)butane-1,3-dione
CID 154235812
6-methoxy-1,3-benzothiazole-2-carboxamide
CID 539282

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The IUPAC name of 2-(4-bromo-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide (CID 178049407) is 2-(4-bromo-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide.
What is the SMILES notation for 2-(4-bromo-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The canonical SMILES for 2-(4-bromo-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide is COc1cc(Br)c2nc(C(C)(C)C(N)=O)sc2c1.
What is the InChIKey of 2-(4-bromo-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The InChIKey is BUPGWELHLHPEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c1-12(2,10(14)16)11-15-9-7(13)4-6(17-3)5-8(9)18-11/h4-5H,1-3H3,(H2,14,16).
What are the key properties of 2-(4-bromo-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide?
2-(4-bromo-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide has a molecular weight of 329.22 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide is sourced from PubChem (CID 178049407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).