2-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]ethyl-dimethylazanium

C17H20ClN4O3S+ — CID 7507644

IUPAC2-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C17H19ClN4O3S/c1-20(2)7-8-21(16(25)10-22-14(23)5-6-15(22)24)17-19-12-4-3-11(18)9-13(12)26-17/h3-4,9H,5-8,10H2,1-2H3/p+1
InChIKeyOQSJGJHNYMYSEY-UHFFFAOYSA-O
MW395.89 g/mol
LogP0.58
Rot. Bonds6

About 2-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]ethyl-dimethylazanium

2-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]ethyl-dimethylazanium (PubChem CID 7507644) has the molecular formula C17H20ClN4O3S+ and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]ethyl-dimethylazanium
PubChem CID7507644
Molecular FormulaC17H20ClN4O3S+
Molecular Weight395.89 g/mol
Exact Mass395.09
IUPAC Name2-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C17H19ClN4O3S/c1-20(2)7-8-21(16(25)10-22-14(23)5-6-15(22)24)17-19-12-4-3-11(18)9-13(12)26-17/h3-4,9H,5-8,10H2,1-2H3/p+1
InChIKeyOQSJGJHNYMYSEY-UHFFFAOYSA-O
XLogP0.58
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 7208720
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 41343489
2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511268
2-[(4-acetylbenzoyl)-(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7208068
2-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]ethyl-dimethylazanium
CID 7208074
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
CID 16808298
N-[2-(diethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44925386
N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 16799049
N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44894343
3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
CID 7577059
N-[2-(diethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44894403
2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507360

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]ethyl-dimethylazanium (CID 7507644) is 2-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]ethyl-dimethylazanium is C[NH+](C)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]ethyl-dimethylazanium?
The InChIKey is OQSJGJHNYMYSEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19ClN4O3S/c1-20(2)7-8-21(16(25)10-22-14(23)5-6-15(22)24)17-19-12-4-3-11(18)9-13(12)26-17/h3-4,9H,5-8,10H2,1-2H3/p+1.
What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]ethyl-dimethylazanium?
2-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]ethyl-dimethylazanium has a molecular weight of 395.89 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 7507644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).