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

C20H27N4O4S+ — CID 7511268

IUPAC2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2ccc(OC)cc2s1
InChIInChI=1S/C20H26N4O4S/c1-4-22(5-2)10-11-23(19(27)13-24-17(25)8-9-18(24)26)20-21-15-7-6-14(28-3)12-16(15)29-20/h6-7,12H,4-5,8-11,13H2,1-3H3/p+1
InChIKeyQVWVNDSJXJXUFI-UHFFFAOYSA-O
MW419.53 g/mol
LogP0.71
Rot. Bonds9

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

2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (PubChem CID 7511268) has the molecular formula C20H27N4O4S+ and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
PubChem CID7511268
Molecular FormulaC20H27N4O4S+
Molecular Weight419.53 g/mol
Exact Mass419.17
IUPAC Name2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2ccc(OC)cc2s1
InChIInChI=1S/C20H26N4O4S/c1-4-22(5-2)10-11-23(19(27)13-24-17(25)8-9-18(24)26)20-21-15-7-6-14(28-3)12-16(15)29-20/h6-7,12H,4-5,8-11,13H2,1-3H3/p+1
InChIKeyQVWVNDSJXJXUFI-UHFFFAOYSA-O
XLogP0.71
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44894403
N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44894343
2-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]ethyl-dimethylazanium
CID 7507644
2-[(2-chlorobenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511226
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 41343489
2-[(3-chlorobenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511228
2-[(2,4-dimethylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511279
N-[2-(diethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44925386
2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium
CID 7511394
2-(1,3-dioxoisoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30461001
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 7208720
2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium
CID 7525157

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The IUPAC name of 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (CID 7511268) is 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The canonical SMILES for 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is CC[NH+](CC)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2ccc(OC)cc2s1.
What is the InChIKey of 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The InChIKey is QVWVNDSJXJXUFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N4O4S/c1-4-22(5-2)10-11-23(19(27)13-24-17(25)8-9-18(24)26)20-21-15-7-6-14(28-3)12-16(15)29-20/h6-7,12H,4-5,8-11,13H2,1-3H3/p+1.
What are the key properties of 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium has a molecular weight of 419.53 g/mol, XLogP of 0.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is sourced from PubChem (CID 7511268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).