ethyl 2-(3,4-dioxo-[1,2,4]triazino[3,4-b][1,3]benzothiazol-2-yl)acetate

C13H11N3O4S — CID 2816637

IUPACethyl 2-(3,4-dioxo-[1,2,4]triazino[3,4-b][1,3]benzothiazol-2-yl)acetate
SMILESCCOC(=O)Cn1nc2sc3ccccc3n2c(=O)c1=O
InChIInChI=1S/C13H11N3O4S/c1-2-20-10(17)7-15-11(18)12(19)16-8-5-3-4-6-9(8)21-13(16)14-15/h3-6H,2,7H2,1H3
InChIKeyUVUFHYQNIWUGIX-UHFFFAOYSA-N
MW305.32 g/mol
LogP0.63
Rot. Bonds3

About ethyl 2-(3,4-dioxo-[1,2,4]triazino[3,4-b][1,3]benzothiazol-2-yl)acetate

ethyl 2-(3,4-dioxo-[1,2,4]triazino[3,4-b][1,3]benzothiazol-2-yl)acetate (PubChem CID 2816637) has the molecular formula C13H11N3O4S and a molecular weight of 305.32 g/mol. Its IUPAC name is ethyl 2-(3,4-dioxo-[1,2,4]triazino[3,4-b][1,3]benzothiazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,4-dioxo-[1,2,4]triazino[3,4-b][1,3]benzothiazol-2-yl)acetate
PubChem CID2816637
Molecular FormulaC13H11N3O4S
Molecular Weight305.32 g/mol
Exact Mass305.05
IUPAC Nameethyl 2-(3,4-dioxo-[1,2,4]triazino[3,4-b][1,3]benzothiazol-2-yl)acetate
SMILESCCOC(=O)Cn1nc2sc3ccccc3n2c(=O)c1=O
InChIInChI=1S/C13H11N3O4S/c1-2-20-10(17)7-15-11(18)12(19)16-8-5-3-4-6-9(8)21-13(16)14-15/h3-6H,2,7H2,1H3
InChIKeyUVUFHYQNIWUGIX-UHFFFAOYSA-N
XLogP0.63
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-(3,4-dioxo-[1,2,4]triazino[3,4-b][1,3]benzothiazol-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2H-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione
CID 2816635
Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate
CID 648103
Ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 768292
(Z)-ethyl 2-(2-((2-(acetylthio)acetyl)imino)-6-fluorobenzo[d]thiazol-3(2H)-yl)acetate
CID 3604296
2-(3,4-dioxo-3,4-dihydro-2H-[1,2,4]triazino[3,4-b][1,3]benzothiazol-2-yl)acetamide
CID 2816633
(2-Oxo-benzothiazol-3-yl)-acetic acid methyl ester
CID 648596
Ethyl 2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetate
CID 682464
ethyl 4-[(2-oxo-1,3-benzothiazol-3(2H)-yl)acetyl]piperazine-1-carboxylate
CID 3242467
3-Morpholin-4-yl-[1,2,4]triazino[3,4-b][1,3]benzothiazol-4-one
CID 2816755
Methyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3485668
(Z)-ethyl 2-(2-((2-(acetylthio)acetyl)imino)benzo[d]thiazol-3(2H)-yl)acetate
CID 4674565
Morpholine, 2,6-dimethyl-4-((2-oxo-3(2H)-benzothiazolyl)acetyl)-
CID 155736

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dioxo-[1,2,4]triazino[3,4-b][1,3]benzothiazol-2-yl)acetate?
The IUPAC name of ethyl 2-(3,4-dioxo-[1,2,4]triazino[3,4-b][1,3]benzothiazol-2-yl)acetate (CID 2816637) is ethyl 2-(3,4-dioxo-[1,2,4]triazino[3,4-b][1,3]benzothiazol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(3,4-dioxo-[1,2,4]triazino[3,4-b][1,3]benzothiazol-2-yl)acetate?
The canonical SMILES for ethyl 2-(3,4-dioxo-[1,2,4]triazino[3,4-b][1,3]benzothiazol-2-yl)acetate is CCOC(=O)Cn1nc2sc3ccccc3n2c(=O)c1=O.
What is the InChIKey of ethyl 2-(3,4-dioxo-[1,2,4]triazino[3,4-b][1,3]benzothiazol-2-yl)acetate?
The InChIKey is UVUFHYQNIWUGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c1-2-20-10(17)7-15-11(18)12(19)16-8-5-3-4-6-9(8)21-13(16)14-15/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-(3,4-dioxo-[1,2,4]triazino[3,4-b][1,3]benzothiazol-2-yl)acetate?
ethyl 2-(3,4-dioxo-[1,2,4]triazino[3,4-b][1,3]benzothiazol-2-yl)acetate has a molecular weight of 305.32 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dioxo-[1,2,4]triazino[3,4-b][1,3]benzothiazol-2-yl)acetate is sourced from PubChem (CID 2816637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).