N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide

C11H9BrN2OS — CID 5196621

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide
SMILESCC=CC(=O)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C11H9BrN2OS/c1-2-3-10(15)14-11-13-8-5-4-7(12)6-9(8)16-11/h2-6H,1H3,(H,13,14,15)
InChIKeyQAYROVAZILCKJL-UHFFFAOYSA-N
MW297.18 g/mol
LogP3.57
Rot. Bonds2

About N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide

N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide (PubChem CID 5196621) has the molecular formula C11H9BrN2OS and a molecular weight of 297.18 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide
PubChem CID5196621
Molecular FormulaC11H9BrN2OS
Molecular Weight297.18 g/mol
Exact Mass295.96
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide
SMILESCC=CC(=O)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C11H9BrN2OS/c1-2-3-10(15)14-11-13-8-5-4-7(12)6-9(8)16-11/h2-6H,1H3,(H,13,14,15)
InChIKeyQAYROVAZILCKJL-UHFFFAOYSA-N
XLogP3.57
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide
CID 108761712
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 4133136
(2E,4E)-N-(6-methyl-1,3-benzothiazol-2-yl)hexa-2,4-dienamide
CID 47143968
N-(6-bromo-1,3-benzothiazol-2-yl)hexanamide
CID 5058354
3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4598308
(E)-3-(3-bromophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7919941
N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide
CID 2384252
(2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 28663164
N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide
CID 3680692
(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1395605
2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 17244664
5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-2-hydroxybenzamide
CID 118657880

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide (CID 5196621) is N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide is CC=CC(=O)Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide?
The InChIKey is QAYROVAZILCKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2OS/c1-2-3-10(15)14-11-13-8-5-4-7(12)6-9(8)16-11/h2-6H,1H3,(H,13,14,15).
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide?
N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide has a molecular weight of 297.18 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide is sourced from PubChem (CID 5196621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).