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

C21H25ClN3O2S+ — CID 7511530

IUPAC2-[(3-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)c1cccc(Cl)c1)c1nc2c(OC)cccc2s1
InChIInChI=1S/C21H24ClN3O2S/c1-4-24(5-2)12-13-25(20(26)15-8-6-9-16(22)14-15)21-23-19-17(27-3)10-7-11-18(19)28-21/h6-11,14H,4-5,12-13H2,1-3H3/p+1
InChIKeyXMXUVNGFPHGDNM-UHFFFAOYSA-O
MW418.97 g/mol
LogP3.53
Rot. Bonds8

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

2-[(3-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (PubChem CID 7511530) has the molecular formula C21H25ClN3O2S+ and a molecular weight of 418.97 g/mol. Its IUPAC name is 2-[(3-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(3-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
PubChem CID7511530
Molecular FormulaC21H25ClN3O2S+
Molecular Weight418.97 g/mol
Exact Mass418.14
IUPAC Name2-[(3-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)c1cccc(Cl)c1)c1nc2c(OC)cccc2s1
InChIInChI=1S/C21H24ClN3O2S/c1-4-24(5-2)12-13-25(20(26)15-8-6-9-16(22)14-15)21-23-19-17(27-3)10-7-11-18(19)28-21/h6-11,14H,4-5,12-13H2,1-3H3/p+1
InChIKeyXMXUVNGFPHGDNM-UHFFFAOYSA-O
XLogP3.53
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925874
2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511547
2-[(3-chlorobenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511228
2-[1-benzofuran-2-carbonyl-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 8717941
2-[benzoyl-(4,7-dimethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511992
3-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925880
2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium
CID 7511394
3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208792
diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium
CID 7511466
3-chloro-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7511634
3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 41345670
3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926207

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The IUPAC name of 2-[(3-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (CID 7511530) is 2-[(3-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[(3-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The canonical SMILES for 2-[(3-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is CC[NH+](CC)CCN(C(=O)c1cccc(Cl)c1)c1nc2c(OC)cccc2s1.
What is the InChIKey of 2-[(3-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The InChIKey is XMXUVNGFPHGDNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24ClN3O2S/c1-4-24(5-2)12-13-25(20(26)15-8-6-9-16(22)14-15)21-23-19-17(27-3)10-7-11-18(19)28-21/h6-11,14H,4-5,12-13H2,1-3H3/p+1.
What are the key properties of 2-[(3-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
2-[(3-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium has a molecular weight of 418.97 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is sourced from PubChem (CID 7511530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).