2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium

C19H22N3OS+ — CID 7294716

IUPAC2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)Cc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C19H21N3OS/c1-21(2)12-13-22(18(23)14-15-8-4-3-5-9-15)19-20-16-10-6-7-11-17(16)24-19/h3-11H,12-14H2,1-2H3/p+1
InChIKeyYIMHHGDDOSHPRF-UHFFFAOYSA-O
MW340.47 g/mol
LogP2.02
Rot. Bonds6

About 2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium

2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium (PubChem CID 7294716) has the molecular formula C19H22N3OS+ and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium
PubChem CID7294716
Molecular FormulaC19H22N3OS+
Molecular Weight340.47 g/mol
Exact Mass340.15
IUPAC Name2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)Cc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C19H21N3OS/c1-21(2)12-13-22(18(23)14-15-8-4-3-5-9-15)19-20-16-10-6-7-11-17(16)24-19/h3-11H,12-14H2,1-2H3/p+1
InChIKeyYIMHHGDDOSHPRF-UHFFFAOYSA-O
XLogP2.02
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium
CID 8718648
3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium
CID 7512263
3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium
CID 7577510
2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7577330
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide
CID 8670579
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-fluorophenyl)acetamide
CID 30797489
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)acetamide
CID 8718657
3-[(6-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium
CID 8670596
2-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-naphthalen-1-ylacetyl)amino]ethyl-dimethylazanium
CID 7507574
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide;hydrochloride
CID 16808305
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylacetamide;hydrochloride
CID 16808282
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride
CID 44927458

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium (CID 7294716) is 2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium is C[NH+](C)CCN(C(=O)Cc1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of 2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium?
The InChIKey is YIMHHGDDOSHPRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N3OS/c1-21(2)12-13-22(18(23)14-15-8-4-3-5-9-15)19-20-16-10-6-7-11-17(16)24-19/h3-11H,12-14H2,1-2H3/p+1.
What are the key properties of 2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium?
2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium has a molecular weight of 340.47 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7294716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).