2-bromo-N-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide

C11H9BrClFN2OS — CID 17244825

IUPAC2-bromo-N-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
SMILESCC(C)(Br)C(=O)Nc1nc2c(F)cc(Cl)cc2s1
InChIInChI=1S/C11H9BrClFN2OS/c1-11(2,12)9(17)16-10-15-8-6(14)3-5(13)4-7(8)18-10/h3-4H,1-2H3,(H,15,16,17)
InChIKeyMVNAWIHEUNEFFH-UHFFFAOYSA-N
MW351.63 g/mol
LogP4.20
Rot. Bonds2

About 2-bromo-N-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide

2-bromo-N-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide (PubChem CID 17244825) has the molecular formula C11H9BrClFN2OS and a molecular weight of 351.63 g/mol. Its IUPAC name is 2-bromo-N-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide.

Molecular Properties

Compound Name2-bromo-N-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
PubChem CID17244825
Molecular FormulaC11H9BrClFN2OS
Molecular Weight351.63 g/mol
Exact Mass349.93
IUPAC Name2-bromo-N-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
SMILESCC(C)(Br)C(=O)Nc1nc2c(F)cc(Cl)cc2s1
InChIInChI=1S/C11H9BrClFN2OS/c1-11(2,12)9(17)16-10-15-8-6(14)3-5(13)4-7(8)18-10/h3-4H,1-2H3,(H,15,16,17)
InChIKeyMVNAWIHEUNEFFH-UHFFFAOYSA-N
XLogP4.20
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 17244922
2-bromo-N-(6-bromo-4-ethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244827
2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244819
(2S)-N-(4-bromo-6-chloro-1,3-benzothiazol-2-yl)-2-chloropropanamide
CID 28662008
N-(6-chloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 4099366
4-fluoro-2-(methylamino)-1,3-benzothiazole-6-carboxylic acid
CID 139407028
2-chloro-N-(4,6-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 17244612
3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 42387615
1-(3-chloro-5-cyanophenyl)-3-(4,6-difluoro-1,3-benzothiazol-2-yl)urea
CID 146255071
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-3-carboxamide
CID 16809678
2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 79790796
4-bromo-6-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 82549373

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The IUPAC name of 2-bromo-N-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide (CID 17244825) is 2-bromo-N-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide.
What is the SMILES notation for 2-bromo-N-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The canonical SMILES for 2-bromo-N-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide is CC(C)(Br)C(=O)Nc1nc2c(F)cc(Cl)cc2s1.
What is the InChIKey of 2-bromo-N-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The InChIKey is MVNAWIHEUNEFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClFN2OS/c1-11(2,12)9(17)16-10-15-8-6(14)3-5(13)4-7(8)18-10/h3-4H,1-2H3,(H,15,16,17).
What are the key properties of 2-bromo-N-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide?
2-bromo-N-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide has a molecular weight of 351.63 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide is sourced from PubChem (CID 17244825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).