N-(1,3-benzothiazol-6-yl)-2-bromobutanamide

C11H11BrN2OS — CID 107804110

IUPACN-(1,3-benzothiazol-6-yl)-2-bromobutanamide
SMILESCCC(Br)C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C11H11BrN2OS/c1-2-8(12)11(15)14-7-3-4-9-10(5-7)16-6-13-9/h3-6,8H,2H2,1H3,(H,14,15)
InChIKeyKFYCNGVVBJAKSH-UHFFFAOYSA-N
MW299.19 g/mol
LogP3.41
Rot. Bonds3

About N-(1,3-benzothiazol-6-yl)-2-bromobutanamide

N-(1,3-benzothiazol-6-yl)-2-bromobutanamide (PubChem CID 107804110) has the molecular formula C11H11BrN2OS and a molecular weight of 299.19 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-2-bromobutanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-2-bromobutanamide
PubChem CID107804110
Molecular FormulaC11H11BrN2OS
Molecular Weight299.19 g/mol
Exact Mass297.98
IUPAC NameN-(1,3-benzothiazol-6-yl)-2-bromobutanamide
SMILESCCC(Br)C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C11H11BrN2OS/c1-2-8(12)11(15)14-7-3-4-9-10(5-7)16-6-13-9/h3-6,8H,2H2,1H3,(H,14,15)
InChIKeyKFYCNGVVBJAKSH-UHFFFAOYSA-N
XLogP3.41
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 53.41
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

N-(1,3-benzothiazol-6-yl)-2-(methylamino)propanamide
CID 107805211
N-(1,3-benzothiazol-6-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide
CID 107806503
2-amino-N-(1,3-benzothiazol-6-yl)hexanamide
CID 103832730
2-amino-N-(1,3-benzothiazol-6-yl)-3-hydroxypropanamide
CID 135386759
2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-4-methylpentanamide
CID 103809416
N-(1,3-benzothiazol-6-yl)-2-(butan-2-ylamino)acetamide
CID 114003189
2-amino-N-(1,3-benzothiazol-6-yl)-2-ethylbutanamide
CID 107805169
methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate
CID 107800350
N-(1,3-benzothiazol-6-yl)-3-(3,4-dihydroxyphenyl)-2-methylpropanamide
CID 112525772
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide
CID 114003191
3-amino-N-(1,3-benzothiazol-6-yl)-2-phenylpropanamide
CID 103809401
2-(azetidin-3-yl)-N-(1,3-benzothiazol-6-yl)propanamide
CID 107805144

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-2-bromobutanamide?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-2-bromobutanamide (CID 107804110) is N-(1,3-benzothiazol-6-yl)-2-bromobutanamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-2-bromobutanamide?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-2-bromobutanamide is CCC(Br)C(=O)Nc1ccc2ncsc2c1.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-2-bromobutanamide?
The InChIKey is KFYCNGVVBJAKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2OS/c1-2-8(12)11(15)14-7-3-4-9-10(5-7)16-6-13-9/h3-6,8H,2H2,1H3,(H,14,15).
What are the key properties of N-(1,3-benzothiazol-6-yl)-2-bromobutanamide?
N-(1,3-benzothiazol-6-yl)-2-bromobutanamide has a molecular weight of 299.19 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-yl)-2-bromobutanamide is sourced from PubChem (CID 107804110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).