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

C21H26N3O3S+ — CID 7507385

IUPAC2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCCOc1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C21H25N3O3S/c1-5-27-16-8-6-15(7-9-16)20(25)24(13-12-23(2)3)21-22-18-11-10-17(26-4)14-19(18)28-21/h6-11,14H,5,12-13H2,1-4H3/p+1
InChIKeyZLYDWTPXGQVISE-UHFFFAOYSA-O
MW400.52 g/mol
LogP2.49
Rot. Bonds8

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

2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (PubChem CID 7507385) has the molecular formula C21H26N3O3S+ and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
PubChem CID7507385
Molecular FormulaC21H26N3O3S+
Molecular Weight400.52 g/mol
Exact Mass400.17
IUPAC Name2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCCOc1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C21H25N3O3S/c1-5-27-16-8-6-15(7-9-16)20(25)24(13-12-23(2)3)21-22-18-11-10-17(26-4)14-19(18)28-21/h6-11,14H,5,12-13H2,1-4H3/p+1
InChIKeyZLYDWTPXGQVISE-UHFFFAOYSA-O
XLogP2.49
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507341
2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507378
2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507360
2-[(4-fluorobenzoyl)-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510632
2-[(2-chlorobenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507427
3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512180
2-[(3-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507220
2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 8670523
4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923050
2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium
CID 7511394
4-chloro-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511225
N-[2-(diethylamino)ethyl]-4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511231

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (CID 7507385) is 2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is CCOc1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of 2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The InChIKey is ZLYDWTPXGQVISE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O3S/c1-5-27-16-8-6-15(7-9-16)20(25)24(13-12-23(2)3)21-22-18-11-10-17(26-4)14-19(18)28-21/h6-11,14H,5,12-13H2,1-4H3/p+1.
What are the key properties of 2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium has a molecular weight of 400.52 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7507385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).