N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfonylpropanamide

C11H13N3O3S2 — CID 61024285

IUPACN-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfonylpropanamide
SMILESCC(C(=O)Nc1nc2ccc(N)cc2s1)S(C)(=O)=O
InChIInChI=1S/C11H13N3O3S2/c1-6(19(2,16)17)10(15)14-11-13-8-4-3-7(12)5-9(8)18-11/h3-6H,12H2,1-2H3,(H,13,14,15)
InChIKeyVYAUJPSNEPSSCQ-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.25
Rot. Bonds3

About N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfonylpropanamide

N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfonylpropanamide (PubChem CID 61024285) has the molecular formula C11H13N3O3S2 and a molecular weight of 299.38 g/mol. Its IUPAC name is N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfonylpropanamide
PubChem CID61024285
Molecular FormulaC11H13N3O3S2
Molecular Weight299.38 g/mol
Exact Mass299.04
IUPAC NameN-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfonylpropanamide
SMILESCC(C(=O)Nc1nc2ccc(N)cc2s1)S(C)(=O)=O
InChIInChI=1S/C11H13N3O3S2/c1-6(19(2,16)17)10(15)14-11-13-8-4-3-7(12)5-9(8)18-11/h3-6H,12H2,1-2H3,(H,13,14,15)
InChIKeyVYAUJPSNEPSSCQ-UHFFFAOYSA-N
XLogP1.25
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxypropanamide
CID 43164972
N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfanylpropanamide
CID 54907894
N-(6-amino-1,3-benzothiazol-2-yl)-2-[butan-2-yl(methyl)amino]propanamide
CID 43272521
1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea
CID 28785701
N-(6-amino-1,3-benzothiazol-2-yl)-2-(3-methylbutylsulfanyl)propanamide
CID 107749094
N-(6-amino-1,3-benzothiazol-2-yl)-2-[2-hydroxyethyl(methyl)amino]propanamide
CID 60960374
N-(6-amino-1,3-benzothiazol-2-yl)-2-pentan-2-yloxypropanamide
CID 102980709
N-(6-amino-1,3-benzothiazol-2-yl)-2-(oxetan-3-yloxy)propanamide
CID 102605522
N-(6-amino-1,3-benzothiazol-2-yl)-2-(4-methylpyrazol-1-yl)propanamide
CID 60873659
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxyacetamide
CID 43165023
3,5-diamino-N-(6-amino-1,3-benzothiazol-2-yl)benzamide
CID 815525
N-(5-amino-2-methylphenyl)-2-methylsulfonylpropanamide
CID 61024834

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfonylpropanamide?
The IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfonylpropanamide (CID 61024285) is N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfonylpropanamide.
What is the SMILES notation for N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfonylpropanamide?
The canonical SMILES for N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfonylpropanamide is CC(C(=O)Nc1nc2ccc(N)cc2s1)S(C)(=O)=O.
What is the InChIKey of N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfonylpropanamide?
The InChIKey is VYAUJPSNEPSSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S2/c1-6(19(2,16)17)10(15)14-11-13-8-4-3-7(12)5-9(8)18-11/h3-6H,12H2,1-2H3,(H,13,14,15).
What are the key properties of N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfonylpropanamide?
N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfonylpropanamide has a molecular weight of 299.38 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfonylpropanamide is sourced from PubChem (CID 61024285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).