2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-tert-butylpropanamide

C14H19N3O2S2 — CID 61369392

IUPAC2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)S(=O)c1nc2ccc(N)cc2s1
InChIInChI=1S/C14H19N3O2S2/c1-8(12(18)17-14(2,3)4)21(19)13-16-10-6-5-9(15)7-11(10)20-13/h5-8H,15H2,1-4H3,(H,17,18)
InChIKeyAXJKLBBMLHTGAG-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.29
Rot. Bonds3

About 2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-tert-butylpropanamide

2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-tert-butylpropanamide (PubChem CID 61369392) has the molecular formula C14H19N3O2S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-tert-butylpropanamide
PubChem CID61369392
Molecular FormulaC14H19N3O2S2
Molecular Weight325.46 g/mol
Exact Mass325.09
IUPAC Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)S(=O)c1nc2ccc(N)cc2s1
InChIInChI=1S/C14H19N3O2S2/c1-8(12(18)17-14(2,3)4)21(19)13-16-10-6-5-9(15)7-11(10)20-13/h5-8H,15H2,1-4H3,(H,17,18)
InChIKeyAXJKLBBMLHTGAG-UHFFFAOYSA-N
XLogP2.29
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-ylsulfinyl-1,3-benzothiazol-6-amine
CID 61367097
2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N,N-dimethylpropanamide
CID 61369390
1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea
CID 28785701
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxypropanamide
CID 43164972
2-(4-amino-2-fluorophenyl)sulfinyl-N-tert-butylpropanamide
CID 81191660
2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide
CID 61486047
2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine
CID 106455863
N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfanylpropanamide
CID 54907894
2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine
CID 64567997
N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfonylpropanamide
CID 61024285
2-cyclopentylsulfinyl-1,3-benzothiazol-6-amine
CID 61368635
2-hexylsulfinyl-1,3-benzothiazol-6-amine
CID 61367485

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-tert-butylpropanamide?
The IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-tert-butylpropanamide (CID 61369392) is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)S(=O)c1nc2ccc(N)cc2s1.
What is the InChIKey of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-tert-butylpropanamide?
The InChIKey is AXJKLBBMLHTGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S2/c1-8(12(18)17-14(2,3)4)21(19)13-16-10-6-5-9(15)7-11(10)20-13/h5-8H,15H2,1-4H3,(H,17,18).
What are the key properties of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-tert-butylpropanamide?
2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-tert-butylpropanamide has a molecular weight of 325.46 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-tert-butylpropanamide is sourced from PubChem (CID 61369392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).