2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

C20H23ClN3O3S+ — CID 7507360

IUPAC2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCOc1ccc2nc(N(CC[NH+](C)C)C(=O)COc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C20H22ClN3O3S/c1-23(2)10-11-24(19(25)13-27-15-6-4-14(21)5-7-15)20-22-17-9-8-16(26-3)12-18(17)28-20/h4-9,12H,10-11,13H2,1-3H3/p+1
InChIKeyUXYNJAZRRBPDJC-UHFFFAOYSA-O
MW420.94 g/mol
LogP2.51
Rot. Bonds8

About 2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (PubChem CID 7507360) has the molecular formula C20H23ClN3O3S+ and a molecular weight of 420.94 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
PubChem CID7507360
Molecular FormulaC20H23ClN3O3S+
Molecular Weight420.94 g/mol
Exact Mass420.11
IUPAC Name2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCOc1ccc2nc(N(CC[NH+](C)C)C(=O)COc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C20H22ClN3O3S/c1-23(2)10-11-24(19(25)13-27-15-6-4-14(21)5-7-15)20-22-17-9-8-16(26-3)12-18(17)28-20/h4-9,12H,10-11,13H2,1-3H3/p+1
InChIKeyUXYNJAZRRBPDJC-UHFFFAOYSA-O
XLogP2.51
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium with MolForge

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Related Compounds

2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44922965
2-[[2-(4-chlorophenoxy)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507912
2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507385
2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 8670523
2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507341
dimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium
CID 8702874
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride
CID 44929993
2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44926558
2-[acetyl-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7208286
2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507378
3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512180
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide
CID 43964795

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (CID 7507360) is 2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is COc1ccc2nc(N(CC[NH+](C)C)C(=O)COc3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The InChIKey is UXYNJAZRRBPDJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22ClN3O3S/c1-23(2)10-11-24(19(25)13-27-15-6-4-14(21)5-7-15)20-22-17-9-8-16(26-3)12-18(17)28-20/h4-9,12H,10-11,13H2,1-3H3/p+1.
What are the key properties of 2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium has a molecular weight of 420.94 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7507360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).