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

C20H23ClN3O2S+ — CID 7507427

IUPAC2-[(2-chlorobenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCCOc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccccc3Cl)sc2c1
InChIInChI=1S/C20H22ClN3O2S/c1-4-26-14-9-10-17-18(13-14)27-20(22-17)24(12-11-23(2)3)19(25)15-7-5-6-8-16(15)21/h5-10,13H,4,11-12H2,1-3H3/p+1
InChIKeyQTADCGABIZYRPL-UHFFFAOYSA-O
MW404.94 g/mol
LogP3.14
Rot. Bonds7

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

2-[(2-chlorobenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (PubChem CID 7507427) has the molecular formula C20H23ClN3O2S+ and a molecular weight of 404.94 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
PubChem CID7507427
Molecular FormulaC20H23ClN3O2S+
Molecular Weight404.94 g/mol
Exact Mass404.12
IUPAC Name2-[(2-chlorobenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCCOc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccccc3Cl)sc2c1
InChIInChI=1S/C20H22ClN3O2S/c1-4-26-14-9-10-17-18(13-14)27-20(22-17)24(12-11-23(2)3)19(25)15-7-5-6-8-16(15)21/h5-10,13H,4,11-12H2,1-3H3/p+1
InChIKeyQTADCGABIZYRPL-UHFFFAOYSA-O
XLogP3.14
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chlorobenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511226
2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507385
2-[(2-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507275
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodobenzamide;hydrochloride
CID 16896536
2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7507376
2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride
CID 18563734
2-[(2-chlorobenzoyl)-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511328
2-[(2,4-dimethylbenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511316
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride
CID 44923124
2-[(2-chlorobenzoyl)-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510796
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512091
2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide
CID 43987062

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(2-chlorobenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (CID 7507427) is 2-[(2-chlorobenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2-chlorobenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2-chlorobenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is CCOc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccccc3Cl)sc2c1.
What is the InChIKey of 2-[(2-chlorobenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The InChIKey is QTADCGABIZYRPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22ClN3O2S/c1-4-26-14-9-10-17-18(13-14)27-20(22-17)24(12-11-23(2)3)19(25)15-7-5-6-8-16(15)21/h5-10,13H,4,11-12H2,1-3H3/p+1.
What are the key properties of 2-[(2-chlorobenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
2-[(2-chlorobenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium has a molecular weight of 404.94 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7507427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).