2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium

C23H28N3O3S+ — CID 7511547

IUPAC2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)c1ccc(C(C)=O)cc1)c1nc2c(OC)cccc2s1
InChIInChI=1S/C23H27N3O3S/c1-5-25(6-2)14-15-26(22(28)18-12-10-17(11-13-18)16(3)27)23-24-21-19(29-4)8-7-9-20(21)30-23/h7-13H,5-6,14-15H2,1-4H3/p+1
InChIKeyNMQJNEYOPJJYDG-UHFFFAOYSA-O
MW426.56 g/mol
LogP3.08
Rot. Bonds9

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

2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (PubChem CID 7511547) has the molecular formula C23H28N3O3S+ and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
PubChem CID7511547
Molecular FormulaC23H28N3O3S+
Molecular Weight426.56 g/mol
Exact Mass426.18
IUPAC Name2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)c1ccc(C(C)=O)cc1)c1nc2c(OC)cccc2s1
InChIInChI=1S/C23H27N3O3S/c1-5-25(6-2)14-15-26(22(28)18-12-10-17(11-13-18)16(3)27)23-24-21-19(29-4)8-7-9-20(21)30-23/h7-13H,5-6,14-15H2,1-4H3/p+1
InChIKeyNMQJNEYOPJJYDG-UHFFFAOYSA-O
XLogP3.08
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium with MolForge

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Related Compounds

2-[(3-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511530
2-[(4-acetylbenzoyl)-(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7208174
2-[benzoyl-(4,7-dimethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511992
diethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium
CID 7511464
2-[1-benzofuran-2-carbonyl-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 8717941
4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923636
4-acetyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41345519
2-[(4-ethoxybenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511500
3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208792
2-[(4-acetylbenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7508067
N-[2-(diethylamino)ethyl]-4-(dimethylamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925954
methyl 4-[3-(dimethylamino)propyl-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347434

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The IUPAC name of 2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (CID 7511547) is 2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The canonical SMILES for 2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is CC[NH+](CC)CCN(C(=O)c1ccc(C(C)=O)cc1)c1nc2c(OC)cccc2s1.
What is the InChIKey of 2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The InChIKey is NMQJNEYOPJJYDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O3S/c1-5-25(6-2)14-15-26(22(28)18-12-10-17(11-13-18)16(3)27)23-24-21-19(29-4)8-7-9-20(21)30-23/h7-13H,5-6,14-15H2,1-4H3/p+1.
What are the key properties of 2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium has a molecular weight of 426.56 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is sourced from PubChem (CID 7511547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).