dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium

C20H24N3O3S2+ — CID 7580128

IUPACdimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium
SMILESCc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccccc3S(C)(=O)=O)sc2c1
InChIInChI=1S/C20H23N3O3S2/c1-14-9-10-16-17(13-14)27-20(21-16)23(12-11-22(2)3)19(24)15-7-5-6-8-18(15)28(4,25)26/h5-10,13H,11-12H2,1-4H3/p+1
InChIKeyYBTQLWWHFQNZBY-UHFFFAOYSA-O
MW418.56 g/mol
LogP1.80
Rot. Bonds6

About dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium

dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium (PubChem CID 7580128) has the molecular formula C20H24N3O3S2+ and a molecular weight of 418.56 g/mol. Its IUPAC name is dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium
PubChem CID7580128
Molecular FormulaC20H24N3O3S2+
Molecular Weight418.56 g/mol
Exact Mass418.13
IUPAC Namedimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium
SMILESCc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccccc3S(C)(=O)=O)sc2c1
InChIInChI=1S/C20H23N3O3S2/c1-14-9-10-16-17(13-14)27-20(21-16)23(12-11-22(2)3)19(24)15-7-5-6-8-18(15)28(4,25)26/h5-10,13H,11-12H2,1-4H3/p+1
InChIKeyYBTQLWWHFQNZBY-UHFFFAOYSA-O
XLogP1.80
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium with MolForge

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Related Compounds

2-[(2-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507275
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide
CID 41045379
N-[2-(dimethylamino)ethyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44927871
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 41044932
2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7577330
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl]azanium
CID 7507254
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfonylbenzamide
CID 41045417
3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208594
2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 8717871
N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44931851
N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide;hydrochloride
CID 44931867
2-[(3-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507220

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium (CID 7580128) is dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium is Cc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccccc3S(C)(=O)=O)sc2c1.
What is the InChIKey of dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium?
The InChIKey is YBTQLWWHFQNZBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O3S2/c1-14-9-10-16-17(13-14)27-20(21-16)23(12-11-22(2)3)19(24)15-7-5-6-8-18(15)28(4,25)26/h5-10,13H,11-12H2,1-4H3/p+1.
What are the key properties of dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium?
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium has a molecular weight of 418.56 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium is sourced from PubChem (CID 7580128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).