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

C20H23ClN3OS+ — CID 7510796

IUPAC2-[(2-chlorobenzoyl)-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCc1cc(C)c2nc(N(CC[NH+](C)C)C(=O)c3ccccc3Cl)sc2c1
InChIInChI=1S/C20H22ClN3OS/c1-13-11-14(2)18-17(12-13)26-20(22-18)24(10-9-23(3)4)19(25)15-7-5-6-8-16(15)21/h5-8,11-12H,9-10H2,1-4H3/p+1
InChIKeyHBJGBDZCYZKAKM-UHFFFAOYSA-O
MW388.94 g/mol
LogP3.36
Rot. Bonds5

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

2-[(2-chlorobenzoyl)-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (PubChem CID 7510796) has the molecular formula C20H23ClN3OS+ and a molecular weight of 388.94 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
PubChem CID7510796
Molecular FormulaC20H23ClN3OS+
Molecular Weight388.94 g/mol
Exact Mass388.12
IUPAC Name2-[(2-chlorobenzoyl)-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCc1cc(C)c2nc(N(CC[NH+](C)C)C(=O)c3ccccc3Cl)sc2c1
InChIInChI=1S/C20H22ClN3OS/c1-13-11-14(2)18-17(12-13)26-20(22-18)24(10-9-23(3)4)19(25)15-7-5-6-8-16(15)21/h5-8,11-12H,9-10H2,1-4H3/p+1
InChIKeyHBJGBDZCYZKAKM-UHFFFAOYSA-O
XLogP3.36
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7510848
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl-dimethylazanium
CID 7510838
3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512760
2-[acetyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510786
2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7508037
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium
CID 7580358
2-[[4-(diethylamino)benzoyl]-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7489852
5-bromo-2-chloro-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43961138
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium
CID 7510870
2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7577330
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide
CID 41046430
3-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208836

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(2-chlorobenzoyl)-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (CID 7510796) is 2-[(2-chlorobenzoyl)-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2-chlorobenzoyl)-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2-chlorobenzoyl)-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is Cc1cc(C)c2nc(N(CC[NH+](C)C)C(=O)c3ccccc3Cl)sc2c1.
What is the InChIKey of 2-[(2-chlorobenzoyl)-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The InChIKey is HBJGBDZCYZKAKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22ClN3OS/c1-13-11-14(2)18-17(12-13)26-20(22-18)24(10-9-23(3)4)19(25)15-7-5-6-8-16(15)21/h5-8,11-12H,9-10H2,1-4H3/p+1.
What are the key properties of 2-[(2-chlorobenzoyl)-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
2-[(2-chlorobenzoyl)-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium has a molecular weight of 388.94 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7510796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).