(2R)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride

C12H18ClN3O2S — CID 119264371

IUPAC(2R)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
SMILESC[C@@H](N)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2.Cl
InChIInChI=1S/C12H17N3O2S.ClH/c1-6(13)10(17)15-11-14-7-4-12(2,3)5-8(16)9(7)18-11;/h6H,4-5,13H2,1-3H3,(H,14,15,17);1H/t6-;/m1./s1
InChIKeyVEFUZYZGRBAPNC-FYZOBXCZSA-N
MW303.81 g/mol
LogP2.01
Rot. Bonds2

About (2R)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride

(2R)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride (PubChem CID 119264371) has the molecular formula C12H18ClN3O2S and a molecular weight of 303.81 g/mol. Its IUPAC name is (2R)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
PubChem CID119264371
Molecular FormulaC12H18ClN3O2S
Molecular Weight303.81 g/mol
Exact Mass303.08
IUPAC Name(2R)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
SMILESC[C@@H](N)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2.Cl
InChIInChI=1S/C12H17N3O2S.ClH/c1-6(13)10(17)15-11-14-7-4-12(2,3)5-8(16)9(7)18-11;/h6H,4-5,13H2,1-3H3,(H,14,15,17);1H/t6-;/m1./s1
InChIKeyVEFUZYZGRBAPNC-FYZOBXCZSA-N
XLogP2.01
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride?
The IUPAC name of (2R)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride (CID 119264371) is (2R)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride.
What is the SMILES notation for (2R)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride?
The canonical SMILES for (2R)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride is C[C@@H](N)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2.Cl.
What is the InChIKey of (2R)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride?
The InChIKey is VEFUZYZGRBAPNC-FYZOBXCZSA-N. The full InChI is InChI=1S/C12H17N3O2S.ClH/c1-6(13)10(17)15-11-14-7-4-12(2,3)5-8(16)9(7)18-11;/h6H,4-5,13H2,1-3H3,(H,14,15,17);1H/t6-;/m1./s1.
What are the key properties of (2R)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride?
(2R)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride has a molecular weight of 303.81 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride is sourced from PubChem (CID 119264371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).