(2R)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide

C11H9BrClFN2OS — CID 28662245

IUPAC(2R)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide
SMILESCC[C@@H](Br)C(=O)Nc1nc2c(Cl)cc(F)cc2s1
InChIInChI=1S/C11H9BrClFN2OS/c1-2-6(12)10(17)16-11-15-9-7(13)3-5(14)4-8(9)18-11/h3-4,6H,2H2,1H3,(H,15,16,17)/t6-/m1/s1
InChIKeyXYDFEGQXCRSHOY-ZCFIWIBFSA-N
MW351.63 g/mol
LogP4.20
Rot. Bonds3

About (2R)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide

(2R)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide (PubChem CID 28662245) has the molecular formula C11H9BrClFN2OS and a molecular weight of 351.63 g/mol. Its IUPAC name is (2R)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2R)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide
PubChem CID28662245
Molecular FormulaC11H9BrClFN2OS
Molecular Weight351.63 g/mol
Exact Mass349.93
IUPAC Name(2R)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide
SMILESCC[C@@H](Br)C(=O)Nc1nc2c(Cl)cc(F)cc2s1
InChIInChI=1S/C11H9BrClFN2OS/c1-2-6(12)10(17)16-11-15-9-7(13)3-5(14)4-8(9)18-11/h3-4,6H,2H2,1H3,(H,15,16,17)/t6-/m1/s1
InChIKeyXYDFEGQXCRSHOY-ZCFIWIBFSA-N
XLogP4.20
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 54.20
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

(2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 28662247
(2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)hexanamide
CID 28662731
(2R)-2-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 28662156
(2R)-2-bromo-N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 28662257
(2R)-2-bromo-N-(6-bromo-4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 28662280
2-chloro-N-(4,6-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 17244612
2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 17244664
(2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide
CID 28662479
(2S)-2-bromo-N-(6-chloro-4-ethyl-1,3-benzothiazol-2-yl)hexanamide
CID 28662774
2-bromo-N-(6-chloro-4-ethyl-1,3-benzothiazol-2-yl)hexanamide
CID 17244777
(2S)-2-bromo-N-(6-chloro-4-propan-2-yl-1,3-benzothiazol-2-yl)pentanamide
CID 28662530
(2S)-2-bromo-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide
CID 28662332

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of (2R)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide (CID 28662245) is (2R)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for (2R)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for (2R)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide is CC[C@@H](Br)C(=O)Nc1nc2c(Cl)cc(F)cc2s1.
What is the InChIKey of (2R)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is XYDFEGQXCRSHOY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H9BrClFN2OS/c1-2-6(12)10(17)16-11-15-9-7(13)3-5(14)4-8(9)18-11/h3-4,6H,2H2,1H3,(H,15,16,17)/t6-/m1/s1.
What are the key properties of (2R)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide?
(2R)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 351.63 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 28662245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).