ethyl 2-amino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-6-carboxylate

C13H15N2O4S+ — CID 52904047

IUPACethyl 2-amino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc(N)[n+]2CC(=O)OC
InChIInChI=1S/C13H14N2O4S/c1-3-19-12(17)8-4-5-9-10(6-8)20-13(14)15(9)7-11(16)18-2/h4-6,14H,3,7H2,1-2H3/p+1
InChIKeyQCDDYTNSJILGGD-UHFFFAOYSA-O
MW295.34 g/mol
LogP1.12
Rot. Bonds4

About ethyl 2-amino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-6-carboxylate

ethyl 2-amino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-6-carboxylate (PubChem CID 52904047) has the molecular formula C13H15N2O4S+ and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 2-amino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-6-carboxylate
PubChem CID52904047
Molecular FormulaC13H15N2O4S+
Molecular Weight295.34 g/mol
Exact Mass295.07
IUPAC Nameethyl 2-amino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc(N)[n+]2CC(=O)OC
InChIInChI=1S/C13H14N2O4S/c1-3-19-12(17)8-4-5-9-10(6-8)20-13(14)15(9)7-11(16)18-2/h4-6,14H,3,7H2,1-2H3/p+1
InChIKeyQCDDYTNSJILGGD-UHFFFAOYSA-O
XLogP1.12
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(6-amino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-7-yl)acetate
CID 52904057
ethyl 7-aminodibenzothiophene-3-carboxylate
CID 13065121
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate
CID 65245847
ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
CID 164572058
ethyl 1-(2-amino-4-methoxycarbonylphenyl)pyrazole-4-carboxylate
CID 81494413
ethyl 4-aminobenzoate
CID 2337
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 2-(4-ethylsulfonylbenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 41005253
ethyl 6-acetyl-3-amino-1-benzothiophene-2-carboxylate
CID 116646160

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-6-carboxylate?
The IUPAC name of ethyl 2-amino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-6-carboxylate (CID 52904047) is ethyl 2-amino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-6-carboxylate?
The canonical SMILES for ethyl 2-amino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-6-carboxylate is CCOC(=O)c1ccc2c(c1)sc(N)[n+]2CC(=O)OC.
What is the InChIKey of ethyl 2-amino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-6-carboxylate?
The InChIKey is QCDDYTNSJILGGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N2O4S/c1-3-19-12(17)8-4-5-9-10(6-8)20-13(14)15(9)7-11(16)18-2/h4-6,14H,3,7H2,1-2H3/p+1.
What are the key properties of ethyl 2-amino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-6-carboxylate?
ethyl 2-amino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-6-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-6-carboxylate is sourced from PubChem (CID 52904047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).