2-[(4-acetylbenzoyl)-(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

C22H26N3O3S+ — CID 7208174

IUPAC2-[(4-acetylbenzoyl)-(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCCOc1cccc2sc(N(CC[NH+](C)C)C(=O)c3ccc(C(C)=O)cc3)nc12
InChIInChI=1S/C22H25N3O3S/c1-5-28-18-7-6-8-19-20(18)23-22(29-19)25(14-13-24(3)4)21(27)17-11-9-16(10-12-17)15(2)26/h6-12H,5,13-14H2,1-4H3/p+1
InChIKeyBVXYGRVDNJNGGE-UHFFFAOYSA-O
MW412.54 g/mol
LogP2.69
Rot. Bonds8

About 2-[(4-acetylbenzoyl)-(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

2-[(4-acetylbenzoyl)-(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (PubChem CID 7208174) has the molecular formula C22H26N3O3S+ and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[(4-acetylbenzoyl)-(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4-acetylbenzoyl)-(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
PubChem CID7208174
Molecular FormulaC22H26N3O3S+
Molecular Weight412.54 g/mol
Exact Mass412.17
IUPAC Name2-[(4-acetylbenzoyl)-(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCCOc1cccc2sc(N(CC[NH+](C)C)C(=O)c3ccc(C(C)=O)cc3)nc12
InChIInChI=1S/C22H25N3O3S/c1-5-28-18-7-6-8-19-20(18)23-22(29-19)25(14-13-24(3)4)21(27)17-11-9-16(10-12-17)15(2)26/h6-12H,5,13-14H2,1-4H3/p+1
InChIKeyBVXYGRVDNJNGGE-UHFFFAOYSA-O
XLogP2.69
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41345519
2-[(4-acetylbenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7508067
2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511547
4-acetyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137573
4-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923728
N-[3-(dimethylamino)propyl]-4-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930385
4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959733
4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512370
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-phenylbenzamide;hydrochloride
CID 44923734
methyl 4-[3-(dimethylamino)propyl-(4-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347537
2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507771
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
CID 44928243

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylbenzoyl)-(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4-acetylbenzoyl)-(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (CID 7208174) is 2-[(4-acetylbenzoyl)-(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4-acetylbenzoyl)-(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4-acetylbenzoyl)-(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is CCOc1cccc2sc(N(CC[NH+](C)C)C(=O)c3ccc(C(C)=O)cc3)nc12.
What is the InChIKey of 2-[(4-acetylbenzoyl)-(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The InChIKey is BVXYGRVDNJNGGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3O3S/c1-5-28-18-7-6-8-19-20(18)23-22(29-19)25(14-13-24(3)4)21(27)17-11-9-16(10-12-17)15(2)26/h6-12H,5,13-14H2,1-4H3/p+1.
What are the key properties of 2-[(4-acetylbenzoyl)-(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
2-[(4-acetylbenzoyl)-(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium has a molecular weight of 412.54 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylbenzoyl)-(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7208174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).