2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

C21H22N3O2S+ — CID 8717871

IUPAC2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCc1ccc2nc(N(CC[NH+](C)C)C(=O)c3cc4ccccc4o3)sc2c1
InChIInChI=1S/C21H21N3O2S/c1-14-8-9-16-19(12-14)27-21(22-16)24(11-10-23(2)3)20(25)18-13-15-6-4-5-7-17(15)26-18/h4-9,12-13H,10-11H2,1-3H3/p+1
InChIKeyIONZZYZHBHUVQQ-UHFFFAOYSA-O
MW380.49 g/mol
LogP3.14
Rot. Bonds5

About 2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (PubChem CID 8717871) has the molecular formula C21H22N3O2S+ and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
PubChem CID8717871
Molecular FormulaC21H22N3O2S+
Molecular Weight380.49 g/mol
Exact Mass380.14
IUPAC Name2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCc1ccc2nc(N(CC[NH+](C)C)C(=O)c3cc4ccccc4o3)sc2c1
InChIInChI=1S/C21H21N3O2S/c1-14-8-9-16-19(12-14)27-21(22-16)24(11-10-23(2)3)20(25)18-13-15-6-4-5-7-17(15)26-18/h4-9,12-13H,10-11H2,1-3H3/p+1
InChIKeyIONZZYZHBHUVQQ-UHFFFAOYSA-O
XLogP3.14
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl]azanium
CID 7507254
N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
CID 8718552
2-[(2-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507275
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium
CID 7580128
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide;hydrochloride
CID 18563721
2-[(3-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507220
N-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 7915812
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 18563897
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylbenzoyl)amino]ethyl-dimethylazanium
CID 7507673
2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7577330
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl-dimethylazanium
CID 7510838
3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208594

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (CID 8717871) is 2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is Cc1ccc2nc(N(CC[NH+](C)C)C(=O)c3cc4ccccc4o3)sc2c1.
What is the InChIKey of 2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The InChIKey is IONZZYZHBHUVQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N3O2S/c1-14-8-9-16-19(12-14)27-21(22-16)24(11-10-23(2)3)20(25)18-13-15-6-4-5-7-17(15)26-18/h4-9,12-13H,10-11H2,1-3H3/p+1.
What are the key properties of 2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium has a molecular weight of 380.49 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 8717871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).