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

C14H16Br2N2OS — CID 28662280

IUPAC(2R)-2-bromo-N-(6-bromo-4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
SMILESCC[C@@H](Br)C(=O)Nc1nc2c(C(C)C)cc(Br)cc2s1
InChIInChI=1S/C14H16Br2N2OS/c1-4-10(16)13(19)18-14-17-12-9(7(2)3)5-8(15)6-11(12)20-14/h5-7,10H,4H2,1-3H3,(H,17,18,19)/t10-/m1/s1
InChIKeyPXWMACDNLMXEMX-SNVBAGLBSA-N
MW420.17 g/mol
LogP5.29
Rot. Bonds4

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

(2R)-2-bromo-N-(6-bromo-4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 28662280) has the molecular formula C14H16Br2N2OS and a molecular weight of 420.17 g/mol. Its IUPAC name is (2R)-2-bromo-N-(6-bromo-4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2R)-2-bromo-N-(6-bromo-4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
PubChem CID28662280
Molecular FormulaC14H16Br2N2OS
Molecular Weight420.17 g/mol
Exact Mass417.94
IUPAC Name(2R)-2-bromo-N-(6-bromo-4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
SMILESCC[C@@H](Br)C(=O)Nc1nc2c(C(C)C)cc(Br)cc2s1
InChIInChI=1S/C14H16Br2N2OS/c1-4-10(16)13(19)18-14-17-12-9(7(2)3)5-8(15)6-11(12)20-14/h5-7,10H,4H2,1-3H3,(H,17,18,19)/t10-/m1/s1
InChIKeyPXWMACDNLMXEMX-SNVBAGLBSA-N
XLogP5.29
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.17
LogP ≤ 55.29
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

(2R)-2-bromo-N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 28662257
(2S)-2-bromo-N-(6-chloro-4-propan-2-yl-1,3-benzothiazol-2-yl)pentanamide
CID 28662530
2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 17244664
(2S)-2-bromo-N-(4,6-dibromo-1,3-benzothiazol-2-yl)hexanamide
CID 28662706
(2R)-2-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 28662156
6-bromo-4-propan-2-yl-N-propyl-1,3-benzothiazol-2-amine
CID 82549350
(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
2-bromo-N-(6-bromo-4-ethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244827
(2R)-2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)hexanamide
CID 28662655
(2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 28663164
(2S)-2-bromo-N-(6-chloro-4-ethyl-1,3-benzothiazol-2-yl)hexanamide
CID 28662774

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-N-(6-bromo-4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of (2R)-2-bromo-N-(6-bromo-4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide (CID 28662280) is (2R)-2-bromo-N-(6-bromo-4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for (2R)-2-bromo-N-(6-bromo-4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for (2R)-2-bromo-N-(6-bromo-4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide is CC[C@@H](Br)C(=O)Nc1nc2c(C(C)C)cc(Br)cc2s1.
What is the InChIKey of (2R)-2-bromo-N-(6-bromo-4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is PXWMACDNLMXEMX-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16Br2N2OS/c1-4-10(16)13(19)18-14-17-12-9(7(2)3)5-8(15)6-11(12)20-14/h5-7,10H,4H2,1-3H3,(H,17,18,19)/t10-/m1/s1.
What are the key properties of (2R)-2-bromo-N-(6-bromo-4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide?
(2R)-2-bromo-N-(6-bromo-4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 420.17 g/mol, XLogP of 5.29, 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-bromo-4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 28662280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).