ethyl 2-(6-amino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-7-yl)acetate

C12H13N2O4S+ — CID 52904057

IUPACethyl 2-(6-amino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-7-yl)acetate
SMILESCCOC(=O)C[n+]1c(N)sc2cc3c(cc21)OCO3
InChIInChI=1S/C12H12N2O4S/c1-2-16-11(15)5-14-7-3-8-9(18-6-17-8)4-10(7)19-12(14)13/h3-4,13H,2,5-6H2,1H3/p+1
InChIKeyYVXIFNJZLUXSHW-UHFFFAOYSA-O
MW281.31 g/mol
LogP1.06
Rot. Bonds3

About ethyl 2-(6-amino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-7-yl)acetate

ethyl 2-(6-amino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-7-yl)acetate (PubChem CID 52904057) has the molecular formula C12H13N2O4S+ and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 2-(6-amino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-7-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-amino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-7-yl)acetate
PubChem CID52904057
Molecular FormulaC12H13N2O4S+
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Nameethyl 2-(6-amino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-7-yl)acetate
SMILESCCOC(=O)C[n+]1c(N)sc2cc3c(cc21)OCO3
InChIInChI=1S/C12H12N2O4S/c1-2-16-11(15)5-14-7-3-8-9(18-6-17-8)4-10(7)19-12(14)13/h3-4,13H,2,5-6H2,1H3/p+1
InChIKeyYVXIFNJZLUXSHW-UHFFFAOYSA-O
XLogP1.06
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 2-(6-amino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-7-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

ethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate
CID 15666157
ethyl 2-amino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-6-carboxylate
CID 52904047
ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate
CID 55012550
ethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide
CID 11957310
ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171234805
ethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate
CID 170796298
ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 170884675
ethyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41134945
ethyl 2-[6-(3-fluorobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508699
ethyl 2-[6-[2-(4-chlorophenyl)acetyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 16912371
ethyl 2-[6-(3,4-dimethylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508737
ethyl 3-[6-(4-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 7540990

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-amino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-7-yl)acetate?
The IUPAC name of ethyl 2-(6-amino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-7-yl)acetate (CID 52904057) is ethyl 2-(6-amino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-7-yl)acetate.
What is the SMILES notation for ethyl 2-(6-amino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-7-yl)acetate?
The canonical SMILES for ethyl 2-(6-amino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-7-yl)acetate is CCOC(=O)C[n+]1c(N)sc2cc3c(cc21)OCO3.
What is the InChIKey of ethyl 2-(6-amino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-7-yl)acetate?
The InChIKey is YVXIFNJZLUXSHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12N2O4S/c1-2-16-11(15)5-14-7-3-8-9(18-6-17-8)4-10(7)19-12(14)13/h3-4,13H,2,5-6H2,1H3/p+1.
What are the key properties of ethyl 2-(6-amino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-7-yl)acetate?
ethyl 2-(6-amino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-7-yl)acetate has a molecular weight of 281.31 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-amino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-7-yl)acetate is sourced from PubChem (CID 52904057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).