2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium

C21H25ClN3O2S+ — CID 7511394

IUPAC2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)c1ccc(OC)cc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H24ClN3O2S/c1-4-24(5-2)12-13-25(20(26)15-6-9-17(27-3)10-7-15)21-23-18-11-8-16(22)14-19(18)28-21/h6-11,14H,4-5,12-13H2,1-3H3/p+1
InChIKeyBHYKUKOJUXEYIX-UHFFFAOYSA-O
MW418.97 g/mol
LogP3.53
Rot. Bonds8

About 2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium

2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium (PubChem CID 7511394) has the molecular formula C21H25ClN3O2S+ and a molecular weight of 418.97 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium
PubChem CID7511394
Molecular FormulaC21H25ClN3O2S+
Molecular Weight418.97 g/mol
Exact Mass418.14
IUPAC Name2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)c1ccc(OC)cc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H24ClN3O2S/c1-4-24(5-2)12-13-25(20(26)15-6-9-17(27-3)10-7-15)21-23-18-11-8-16(22)14-19(18)28-21/h6-11,14H,4-5,12-13H2,1-3H3/p+1
InChIKeyBHYKUKOJUXEYIX-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-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-chlorobenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511228
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methoxybenzamide
CID 7511395
3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512180
2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium
CID 7525157
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methoxybenzamide
CID 7512181
2-[(2-chlorobenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511226
4-chloro-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511225
2-[(2,4-dimethylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511279
2-[(4-acetylbenzoyl)-(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7208068
2-[(6-chloro-1,3-benzothiazol-2-yl)-(3,4-dimethoxybenzoyl)amino]ethyl-dimethylazanium
CID 7507623
2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507385
2-[(3-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511530

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium?
The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium (CID 7511394) is 2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium?
The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium is CC[NH+](CC)CCN(C(=O)c1ccc(OC)cc1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium?
The InChIKey is BHYKUKOJUXEYIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24ClN3O2S/c1-4-24(5-2)12-13-25(20(26)15-6-9-17(27-3)10-7-15)21-23-18-11-8-16(22)14-19(18)28-21/h6-11,14H,4-5,12-13H2,1-3H3/p+1.
What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium?
2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)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-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium is sourced from PubChem (CID 7511394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).