2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium

C21H26N3OS2+ — CID 7580165

IUPAC2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium
SMILESCCc1ccc2nc(N(CC[NH+](C)C)C(=O)c3cccc(SC)c3)sc2c1
InChIInChI=1S/C21H25N3OS2/c1-5-15-9-10-18-19(13-15)27-21(22-18)24(12-11-23(2)3)20(25)16-7-6-8-17(14-16)26-4/h6-10,13-14H,5,11-12H2,1-4H3/p+1
InChIKeyDOSYTXZHKBOKOX-UHFFFAOYSA-O
MW400.59 g/mol
LogP3.37
Rot. Bonds7

About 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium

2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium (PubChem CID 7580165) has the molecular formula C21H26N3OS2+ and a molecular weight of 400.59 g/mol. Its IUPAC name is 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium
PubChem CID7580165
Molecular FormulaC21H26N3OS2+
Molecular Weight400.59 g/mol
Exact Mass400.15
IUPAC Name2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium
SMILESCCc1ccc2nc(N(CC[NH+](C)C)C(=O)c3cccc(SC)c3)sc2c1
InChIInChI=1S/C21H25N3OS2/c1-5-15-9-10-18-19(13-15)27-21(22-18)24(12-11-23(2)3)20(25)16-7-6-8-17(14-16)26-4/h6-10,13-14H,5,11-12H2,1-4H3/p+1
InChIKeyDOSYTXZHKBOKOX-UHFFFAOYSA-O
XLogP3.37
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium with MolForge

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Related Compounds

2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylbenzoyl)amino]ethyl-dimethylazanium
CID 7507673
2-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507698
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium
CID 7580358
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41110127
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
CID 44925651
N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41045058
2-[(3-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507220
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium
CID 7507706
3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512226
3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925645
3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium
CID 7512263
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride
CID 44923434

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium (CID 7580165) is 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium is CCc1ccc2nc(N(CC[NH+](C)C)C(=O)c3cccc(SC)c3)sc2c1.
What is the InChIKey of 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium?
The InChIKey is DOSYTXZHKBOKOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3OS2/c1-5-15-9-10-18-19(13-15)27-21(22-18)24(12-11-23(2)3)20(25)16-7-6-8-17(14-16)26-4/h6-10,13-14H,5,11-12H2,1-4H3/p+1.
What are the key properties of 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium?
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium has a molecular weight of 400.59 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7580165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).