2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide

C14H17BrN2O2S — CID 17244734

IUPAC2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
SMILESCCCC(Br)C(=O)Nc1nc2ccc(OCC)cc2s1
InChIInChI=1S/C14H17BrN2O2S/c1-3-5-10(15)13(18)17-14-16-11-7-6-9(19-4-2)8-12(11)20-14/h6-8,10H,3-5H2,1-2H3,(H,16,17,18)
InChIKeyROIIQJADKOUXCT-UHFFFAOYSA-N
MW357.27 g/mol
LogP4.20
Rot. Bonds6

About 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide

2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide (PubChem CID 17244734) has the molecular formula C14H17BrN2O2S and a molecular weight of 357.27 g/mol. Its IUPAC name is 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide.

Molecular Properties

Compound Name2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
PubChem CID17244734
Molecular FormulaC14H17BrN2O2S
Molecular Weight357.27 g/mol
Exact Mass356.02
IUPAC Name2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
SMILESCCCC(Br)C(=O)Nc1nc2ccc(OCC)cc2s1
InChIInChI=1S/C14H17BrN2O2S/c1-3-5-10(15)13(18)17-14-16-11-7-6-9(19-4-2)8-12(11)20-14/h6-8,10H,3-5H2,1-2H3,(H,16,17,18)
InChIKeyROIIQJADKOUXCT-UHFFFAOYSA-N
XLogP4.20
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide
CID 28662479
(2S)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide
CID 28662840
(2R)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide
CID 28662837
2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide
CID 17244746
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
(2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide
CID 28662843
(2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride
CID 119672163
4-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120558679
(2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide
CID 8883314
butyl N-(6-ethoxy-1,3-benzothiazol-2-yl)carbamate
CID 108747722
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 884256

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide?
The IUPAC name of 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide (CID 17244734) is 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide.
What is the SMILES notation for 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide?
The canonical SMILES for 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide is CCCC(Br)C(=O)Nc1nc2ccc(OCC)cc2s1.
What is the InChIKey of 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide?
The InChIKey is ROIIQJADKOUXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2S/c1-3-5-10(15)13(18)17-14-16-11-7-6-9(19-4-2)8-12(11)20-14/h6-8,10H,3-5H2,1-2H3,(H,16,17,18).
What are the key properties of 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide?
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide has a molecular weight of 357.27 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide is sourced from PubChem (CID 17244734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).