2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(4-methylbenzoyl)amino]ethyl-dimethylazanium

C21H26N3O3S+ — CID 7511036

IUPAC2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(4-methylbenzoyl)amino]ethyl-dimethylazanium
SMILESCOc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)c3ccc(C)cc3)nc12
InChIInChI=1S/C21H25N3O3S/c1-14-6-8-15(9-7-14)20(25)24(13-12-23(2)3)21-22-18-16(26-4)10-11-17(27-5)19(18)28-21/h6-11H,12-13H2,1-5H3/p+1
InChIKeyBUQXMVURLNTAMA-UHFFFAOYSA-O
MW400.52 g/mol
LogP2.41
Rot. Bonds7

About 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(4-methylbenzoyl)amino]ethyl-dimethylazanium

2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(4-methylbenzoyl)amino]ethyl-dimethylazanium (PubChem CID 7511036) has the molecular formula C21H26N3O3S+ and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(4-methylbenzoyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(4-methylbenzoyl)amino]ethyl-dimethylazanium
PubChem CID7511036
Molecular FormulaC21H26N3O3S+
Molecular Weight400.52 g/mol
Exact Mass400.17
IUPAC Name2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(4-methylbenzoyl)amino]ethyl-dimethylazanium
SMILESCOc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)c3ccc(C)cc3)nc12
InChIInChI=1S/C21H25N3O3S/c1-14-6-8-15(9-7-14)20(25)24(13-12-23(2)3)21-22-18-16(26-4)10-11-17(27-5)19(18)28-21/h6-11H,12-13H2,1-5H3/p+1
InChIKeyBUQXMVURLNTAMA-UHFFFAOYSA-O
XLogP2.41
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7590418
2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium
CID 7511048
3-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]propyl-dimethylazanium
CID 7512934
2-[benzoyl-(4,7-dimethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511992
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 8670883
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
CID 7590391
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride
CID 44927068
4-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41348532
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methoxybenzamide
CID 41348542
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44899786
methyl 4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride
CID 44924825
2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium
CID 7511076

Frequently Asked Questions

What is the IUPAC name of 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(4-methylbenzoyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(4-methylbenzoyl)amino]ethyl-dimethylazanium (CID 7511036) is 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(4-methylbenzoyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(4-methylbenzoyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(4-methylbenzoyl)amino]ethyl-dimethylazanium is COc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)c3ccc(C)cc3)nc12.
What is the InChIKey of 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(4-methylbenzoyl)amino]ethyl-dimethylazanium?
The InChIKey is BUQXMVURLNTAMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O3S/c1-14-6-8-15(9-7-14)20(25)24(13-12-23(2)3)21-22-18-16(26-4)10-11-17(27-5)19(18)28-21/h6-11H,12-13H2,1-5H3/p+1.
What are the key properties of 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(4-methylbenzoyl)amino]ethyl-dimethylazanium?
2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(4-methylbenzoyl)amino]ethyl-dimethylazanium has a molecular weight of 400.52 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(4-methylbenzoyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7511036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).