(2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide

C12H12Br2N2OS — CID 28663164

IUPAC(2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide
SMILESCC(C)[C@H](Br)C(=O)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C12H12Br2N2OS/c1-6(2)10(14)11(17)16-12-15-8-4-3-7(13)5-9(8)18-12/h3-6,10H,1-2H3,(H,15,16,17)/t10-/m0/s1
InChIKeyYSFSLHZPMZAEGX-JTQLQIEISA-N
MW392.12 g/mol
LogP4.42
Rot. Bonds3

About (2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide

(2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide (PubChem CID 28663164) has the molecular formula C12H12Br2N2OS and a molecular weight of 392.12 g/mol. Its IUPAC name is (2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide
PubChem CID28663164
Molecular FormulaC12H12Br2N2OS
Molecular Weight392.12 g/mol
Exact Mass389.90
IUPAC Name(2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide
SMILESCC(C)[C@H](Br)C(=O)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C12H12Br2N2OS/c1-6(2)10(14)11(17)16-12-15-8-4-3-7(13)5-9(8)18-12/h3-6,10H,1-2H3,(H,15,16,17)/t10-/m0/s1
InChIKeyYSFSLHZPMZAEGX-JTQLQIEISA-N
XLogP4.42
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.12
LogP ≤ 54.42
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

2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 17244664
2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 17244883
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 4162371
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 4133136
2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide
CID 106346324
N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide
CID 5196621
[(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid
CID 23907634
1-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethanol
CID 163760821
N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide
CID 2384252
1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 35279656
5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-2-hydroxybenzamide
CID 118657880
2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348581

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide?
The IUPAC name of (2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide (CID 28663164) is (2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide is CC(C)[C@H](Br)C(=O)Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of (2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide?
The InChIKey is YSFSLHZPMZAEGX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12Br2N2OS/c1-6(2)10(14)11(17)16-12-15-8-4-3-7(13)5-9(8)18-12/h3-6,10H,1-2H3,(H,15,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide?
(2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide has a molecular weight of 392.12 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 28663164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).