(2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide

C14H17ClN2OS — CID 28662068

IUPAC(2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide
SMILESCC[C@H](C)c1ccc2nc(NC(=O)[C@@H](C)Cl)sc2c1
InChIInChI=1S/C14H17ClN2OS/c1-4-8(2)10-5-6-11-12(7-10)19-14(16-11)17-13(18)9(3)15/h5-9H,4H2,1-3H3,(H,16,17,18)/t8-,9+/m0/s1
InChIKeyQAOYDKQCIXCSML-DTWKUNHWSA-N
MW296.82 g/mol
LogP4.38
Rot. Bonds4

About (2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide

(2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide (PubChem CID 28662068) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is (2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide.

Molecular Properties

Compound Name(2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide
PubChem CID28662068
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name(2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide
SMILESCC[C@H](C)c1ccc2nc(NC(=O)[C@@H](C)Cl)sc2c1
InChIInChI=1S/C14H17ClN2OS/c1-4-8(2)10-5-6-11-12(7-10)19-14(16-11)17-13(18)9(3)15/h5-9H,4H2,1-3H3,(H,16,17,18)/t8-,9+/m0/s1
InChIKeyQAOYDKQCIXCSML-DTWKUNHWSA-N
XLogP4.38
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 54.38
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

6-butan-2-yl-N-methyl-1,3-benzothiazol-2-amine
CID 89039662
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 53269216
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide
CID 53269170
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 53269183
(2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
CID 28661952
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-(4-ethylphenoxy)acetamide
CID 53269191
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide
CID 53269109
(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042
(2S)-2-chloro-N-[6-[(2S)-1-methoxypropan-2-yl]oxy-1,3-benzothiazol-2-yl]propanamide
CID 28662124
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 53269114
2-(2-bromo-4-ethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 53269143

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide?
The IUPAC name of (2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide (CID 28662068) is (2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide.
What is the SMILES notation for (2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide?
The canonical SMILES for (2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide is CC[C@H](C)c1ccc2nc(NC(=O)[C@@H](C)Cl)sc2c1.
What is the InChIKey of (2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide?
The InChIKey is QAOYDKQCIXCSML-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-4-8(2)10-5-6-11-12(7-10)19-14(16-11)17-13(18)9(3)15/h5-9H,4H2,1-3H3,(H,16,17,18)/t8-,9+/m0/s1.
What are the key properties of (2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide?
(2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide has a molecular weight of 296.82 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide is sourced from PubChem (CID 28662068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).