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

C13H14Br2N2OS — CID 17244827

IUPAC2-bromo-N-(6-bromo-4-ethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide
SMILESCCc1cc(Br)cc2sc(NC(=O)C(C)(C)Br)nc12
InChIInChI=1S/C13H14Br2N2OS/c1-4-7-5-8(14)6-9-10(7)16-12(19-9)17-11(18)13(2,3)15/h5-6H,4H2,1-3H3,(H,16,17,18)
InChIKeyXJRQEXQHEXNDPE-UHFFFAOYSA-N
MW406.14 g/mol
LogP4.73
Rot. Bonds3

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

2-bromo-N-(6-bromo-4-ethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide (PubChem CID 17244827) has the molecular formula C13H14Br2N2OS and a molecular weight of 406.14 g/mol. Its IUPAC name is 2-bromo-N-(6-bromo-4-ethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide.

Molecular Properties

Compound Name2-bromo-N-(6-bromo-4-ethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide
PubChem CID17244827
Molecular FormulaC13H14Br2N2OS
Molecular Weight406.14 g/mol
Exact Mass403.92
IUPAC Name2-bromo-N-(6-bromo-4-ethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide
SMILESCCc1cc(Br)cc2sc(NC(=O)C(C)(C)Br)nc12
InChIInChI=1S/C13H14Br2N2OS/c1-4-7-5-8(14)6-9-10(7)16-12(19-9)17-11(18)13(2,3)15/h5-6H,4H2,1-3H3,(H,16,17,18)
InChIKeyXJRQEXQHEXNDPE-UHFFFAOYSA-N
XLogP4.73
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.14
LogP ≤ 54.73
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

6-bromo-N,4-diethyl-1,3-benzothiazol-2-amine
CID 82549434
2-acetamido-4-ethyl-1,3-benzothiazole-6-carboxylic acid
CID 87933707
2-bromo-N-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244825
6-bromo-4-ethyl-1,3-benzothiazol-2-amine
CID 3413695
(2R)-2-bromo-N-(6-bromo-4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 28662280
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 4133136
3-bromo-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 7202745
(2R)-2-bromo-N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 28662257
2-chloro-N-(6-chloro-4-ethyl-1,3-benzothiazol-2-yl)propanamide
CID 17244625
2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244819
(2S)-2-bromo-N-(4,6-dibromo-1,3-benzothiazol-2-yl)hexanamide
CID 28662706
2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244835

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(6-bromo-4-ethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The IUPAC name of 2-bromo-N-(6-bromo-4-ethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide (CID 17244827) is 2-bromo-N-(6-bromo-4-ethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide.
What is the SMILES notation for 2-bromo-N-(6-bromo-4-ethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The canonical SMILES for 2-bromo-N-(6-bromo-4-ethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide is CCc1cc(Br)cc2sc(NC(=O)C(C)(C)Br)nc12.
What is the InChIKey of 2-bromo-N-(6-bromo-4-ethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The InChIKey is XJRQEXQHEXNDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2OS/c1-4-7-5-8(14)6-9-10(7)16-12(19-9)17-11(18)13(2,3)15/h5-6H,4H2,1-3H3,(H,16,17,18).
What are the key properties of 2-bromo-N-(6-bromo-4-ethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide?
2-bromo-N-(6-bromo-4-ethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide has a molecular weight of 406.14 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(6-bromo-4-ethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide is sourced from PubChem (CID 17244827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).