2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-methylethanesulfonamide

C11H16N4O2S2 — CID 106333917

IUPAC2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1cc2nc(C)sc2cc1N
InChIInChI=1S/C11H16N4O2S2/c1-7-15-10-6-9(8(12)5-11(10)18-7)14-3-4-19(16,17)13-2/h5-6,13-14H,3-4,12H2,1-2H3
InChIKeyPXIGIUWBNCPYQM-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.15
Rot. Bonds5

About 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-methylethanesulfonamide

2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-methylethanesulfonamide (PubChem CID 106333917) has the molecular formula C11H16N4O2S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-methylethanesulfonamide
PubChem CID106333917
Molecular FormulaC11H16N4O2S2
Molecular Weight300.41 g/mol
Exact Mass300.07
IUPAC Name2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1cc2nc(C)sc2cc1N
InChIInChI=1S/C11H16N4O2S2/c1-7-15-10-6-9(8(12)5-11(10)18-7)14-3-4-19(16,17)13-2/h5-6,13-14H,3-4,12H2,1-2H3
InChIKeyPXIGIUWBNCPYQM-UHFFFAOYSA-N
XLogP1.15
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine
CID 63226065
2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine
CID 63002321
2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine
CID 115515261
methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate
CID 43450468
2-methyl-5-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-5,6-diamine
CID 63332779
2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-tert-butylacetamide
CID 115355967
2-methyl-5-N-(2-prop-2-enylsulfanylethyl)-1,3-benzothiazole-5,6-diamine
CID 106425908
5-N-(3-cyclopentylpropyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 106007114
2-methyl-5-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-5,6-diamine
CID 43450475
2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450604
1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol
CID 113495522
5-N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine
CID 62538245

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-methylethanesulfonamide?
The IUPAC name of 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-methylethanesulfonamide (CID 106333917) is 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-methylethanesulfonamide?
The canonical SMILES for 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-methylethanesulfonamide is CNS(=O)(=O)CCNc1cc2nc(C)sc2cc1N.
What is the InChIKey of 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-methylethanesulfonamide?
The InChIKey is PXIGIUWBNCPYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S2/c1-7-15-10-6-9(8(12)5-11(10)18-7)14-3-4-19(16,17)13-2/h5-6,13-14H,3-4,12H2,1-2H3.
What are the key properties of 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-methylethanesulfonamide?
2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-methylethanesulfonamide has a molecular weight of 300.41 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-methylethanesulfonamide is sourced from PubChem (CID 106333917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).