(2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one

C12H14N2OS — CID 10331599

IUPAC(2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C12H14N2OS/c1-7(2)10(13)11(15)12-14-8-5-3-4-6-9(8)16-12/h3-7,10H,13H2,1-2H3/t10-/m0/s1
InChIKeyMMHYGJQVTBSAGO-JTQLQIEISA-N
MW234.32 g/mol
LogP2.46
Rot. Bonds3

About (2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one

(2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one (PubChem CID 10331599) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is (2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one
PubChem CID10331599
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name(2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C12H14N2OS/c1-7(2)10(13)11(15)12-14-8-5-3-4-6-9(8)16-12/h3-7,10H,13H2,1-2H3/t10-/m0/s1
InChIKeyMMHYGJQVTBSAGO-JTQLQIEISA-N
XLogP2.46
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole
CID 163918945
(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
CID 18664320
(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
CID 119262464
2-amino-2-(4-aminocyclohexyl)-1-(1,3-benzothiazol-2-yl)ethanone
CID 70087757
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 70044265
sulfanyl 1,3-benzothiazole-2-carboxylate
CID 87987373
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188
2-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
CID 46937165
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one
CID 43166671
(2S,4S)-5-(1,3-benzothiazol-2-yl)-2-ethyl-4-(hydroxyamino)-5-oxopentanamide
CID 162442815
1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
CID 51508743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one (CID 10331599) is (2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one?
The InChIKey is MMHYGJQVTBSAGO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2OS/c1-7(2)10(13)11(15)12-14-8-5-3-4-6-9(8)16-12/h3-7,10H,13H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one?
(2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one has a molecular weight of 234.32 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one is sourced from PubChem (CID 10331599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).