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

C12H12BrClN2OS — CID 28662156

IUPAC(2R)-2-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide
SMILESCC[C@@H](Br)C(=O)Nc1nc2c(C)cc(Cl)cc2s1
InChIInChI=1S/C12H12BrClN2OS/c1-3-8(13)11(17)16-12-15-10-6(2)4-7(14)5-9(10)18-12/h4-5,8H,3H2,1-2H3,(H,15,16,17)/t8-/m1/s1
InChIKeyYRESHZRMXQSDLJ-MRVPVSSYSA-N
MW347.67 g/mol
LogP4.37
Rot. Bonds3

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

(2R)-2-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 28662156) has the molecular formula C12H12BrClN2OS and a molecular weight of 347.67 g/mol. Its IUPAC name is (2R)-2-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2R)-2-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide
PubChem CID28662156
Molecular FormulaC12H12BrClN2OS
Molecular Weight347.67 g/mol
Exact Mass345.95
IUPAC Name(2R)-2-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide
SMILESCC[C@@H](Br)C(=O)Nc1nc2c(C)cc(Cl)cc2s1
InChIInChI=1S/C12H12BrClN2OS/c1-3-8(13)11(17)16-12-15-10-6(2)4-7(14)5-9(10)18-12/h4-5,8H,3H2,1-2H3,(H,15,16,17)/t8-/m1/s1
InChIKeyYRESHZRMXQSDLJ-MRVPVSSYSA-N
XLogP4.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.67
LogP ≤ 54.37
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
(2R)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 28662245
(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
(2R)-2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)hexanamide
CID 28662655
(2R)-2-bromo-N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 28662257
3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 42387615
(2R)-2-bromo-N-(6-bromo-4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 28662280
2-chloro-N-(6-chloro-4-ethyl-1,3-benzothiazol-2-yl)propanamide
CID 17244625
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43989202
5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 3438297

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of (2R)-2-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide (CID 28662156) is (2R)-2-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for (2R)-2-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for (2R)-2-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide is CC[C@@H](Br)C(=O)Nc1nc2c(C)cc(Cl)cc2s1.
What is the InChIKey of (2R)-2-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is YRESHZRMXQSDLJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H12BrClN2OS/c1-3-8(13)11(17)16-12-15-10-6(2)4-7(14)5-9(10)18-12/h4-5,8H,3H2,1-2H3,(H,15,16,17)/t8-/m1/s1.
What are the key properties of (2R)-2-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide?
(2R)-2-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 347.67 g/mol, XLogP of 4.37, 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-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 28662156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).