diethyl-[2-[4-(3-oxo-1,2-benzothiazol-2-yl)benzoyl]oxyethyl]azanium

C20H23N2O3S+ — CID 2435966

IUPACdiethyl-[2-[4-(3-oxo-1,2-benzothiazol-2-yl)benzoyl]oxyethyl]azanium
SMILESCC[NH+](CC)CCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C20H22N2O3S/c1-3-21(4-2)13-14-25-20(24)15-9-11-16(12-10-15)22-19(23)17-7-5-6-8-18(17)26-22/h5-12H,3-4,13-14H2,1-2H3/p+1
InChIKeyGPDZDGRYESPHKI-UHFFFAOYSA-O
MW371.48 g/mol
LogP2.13
Rot. Bonds7

About diethyl-[2-[4-(3-oxo-1,2-benzothiazol-2-yl)benzoyl]oxyethyl]azanium

diethyl-[2-[4-(3-oxo-1,2-benzothiazol-2-yl)benzoyl]oxyethyl]azanium (PubChem CID 2435966) has the molecular formula C20H23N2O3S+ and a molecular weight of 371.48 g/mol. Its IUPAC name is diethyl-[2-[4-(3-oxo-1,2-benzothiazol-2-yl)benzoyl]oxyethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[4-(3-oxo-1,2-benzothiazol-2-yl)benzoyl]oxyethyl]azanium
PubChem CID2435966
Molecular FormulaC20H23N2O3S+
Molecular Weight371.48 g/mol
Exact Mass371.14
IUPAC Namediethyl-[2-[4-(3-oxo-1,2-benzothiazol-2-yl)benzoyl]oxyethyl]azanium
SMILESCC[NH+](CC)CCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C20H22N2O3S/c1-3-21(4-2)13-14-25-20(24)15-9-11-16(12-10-15)22-19(23)17-7-5-6-8-18(17)26-22/h5-12H,3-4,13-14H2,1-2H3/p+1
InChIKeyGPDZDGRYESPHKI-UHFFFAOYSA-O
XLogP2.13
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)benzoate
CID 10017665
diethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride
CID 30179
2-(2-benzoylbenzoyl)oxyethyl-diethylazanium chloride
CID 110173843
diethyl-[2-[4-[(2-phenoxybenzoyl)amino]benzoyl]oxyethyl]azanium
CID 2542662
diethyl-[2-[4-[[2-(2-fluorophenoxy)acetyl]amino]benzoyl]oxyethyl]azanium
CID 8961515
diethyl-[2-[4-[3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoyl]oxyethyl]azanium
CID 7040283
ethyl 2-[2-(3-oxo-1,2-benzothiazol-2-yl)-1,3-thiazol-4-yl]acetate
CID 2328662
(E)-4-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-4-oxobut-2-enoate
CID 40621086
2-[4-(1,3-dioxolan-2-yl)phenyl]-1,2-benzothiazol-3-one
CID 123362665
ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate
CID 135503877
2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium
CID 140799841
2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzonitrile
CID 172877478

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[4-(3-oxo-1,2-benzothiazol-2-yl)benzoyl]oxyethyl]azanium?
The IUPAC name of diethyl-[2-[4-(3-oxo-1,2-benzothiazol-2-yl)benzoyl]oxyethyl]azanium (CID 2435966) is diethyl-[2-[4-(3-oxo-1,2-benzothiazol-2-yl)benzoyl]oxyethyl]azanium.
What is the SMILES notation for diethyl-[2-[4-(3-oxo-1,2-benzothiazol-2-yl)benzoyl]oxyethyl]azanium?
The canonical SMILES for diethyl-[2-[4-(3-oxo-1,2-benzothiazol-2-yl)benzoyl]oxyethyl]azanium is CC[NH+](CC)CCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1.
What is the InChIKey of diethyl-[2-[4-(3-oxo-1,2-benzothiazol-2-yl)benzoyl]oxyethyl]azanium?
The InChIKey is GPDZDGRYESPHKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N2O3S/c1-3-21(4-2)13-14-25-20(24)15-9-11-16(12-10-15)22-19(23)17-7-5-6-8-18(17)26-22/h5-12H,3-4,13-14H2,1-2H3/p+1.
What are the key properties of diethyl-[2-[4-(3-oxo-1,2-benzothiazol-2-yl)benzoyl]oxyethyl]azanium?
diethyl-[2-[4-(3-oxo-1,2-benzothiazol-2-yl)benzoyl]oxyethyl]azanium has a molecular weight of 371.48 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[4-(3-oxo-1,2-benzothiazol-2-yl)benzoyl]oxyethyl]azanium is sourced from PubChem (CID 2435966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).