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

C12H12BrFN2OS — CID 28662479

IUPAC(2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide
SMILESCCC[C@@H](Br)C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C12H12BrFN2OS/c1-2-3-8(13)11(17)16-12-15-9-5-4-7(14)6-10(9)18-12/h4-6,8H,2-3H2,1H3,(H,15,16,17)/t8-/m1/s1
InChIKeyBONVELXEUSYIJA-MRVPVSSYSA-N
MW331.21 g/mol
LogP3.94
Rot. Bonds4

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

(2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide (PubChem CID 28662479) has the molecular formula C12H12BrFN2OS and a molecular weight of 331.21 g/mol. Its IUPAC name is (2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide.

Molecular Properties

Compound Name(2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide
PubChem CID28662479
Molecular FormulaC12H12BrFN2OS
Molecular Weight331.21 g/mol
Exact Mass329.98
IUPAC Name(2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide
SMILESCCC[C@@H](Br)C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C12H12BrFN2OS/c1-2-3-8(13)11(17)16-12-15-9-5-4-7(14)6-10(9)18-12/h4-6,8H,2-3H2,1H3,(H,15,16,17)/t8-/m1/s1
InChIKeyBONVELXEUSYIJA-MRVPVSSYSA-N
XLogP3.94
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.94
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-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide
CID 17244746
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 17244734
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327
2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 17244664
(2S)-2-bromo-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide
CID 28662332
ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate
CID 17244792
2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244819
(2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide
CID 28662843
(2R)-2-(4-ethylpiperazin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 95908915
(2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)hexanamide
CID 28662731
2-[ethyl(2-methylprop-2-enyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 112810877
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide
CID 108739014

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide?
The IUPAC name of (2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide (CID 28662479) is (2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide.
What is the SMILES notation for (2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide?
The canonical SMILES for (2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide is CCC[C@@H](Br)C(=O)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of (2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide?
The InChIKey is BONVELXEUSYIJA-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H12BrFN2OS/c1-2-3-8(13)11(17)16-12-15-9-5-4-7(14)6-10(9)18-12/h4-6,8H,2-3H2,1H3,(H,15,16,17)/t8-/m1/s1.
What are the key properties of (2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide?
(2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide has a molecular weight of 331.21 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide is sourced from PubChem (CID 28662479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).