ethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate

C12H15N2O3S+ — CID 15666157

IUPACethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate
SMILESCCOC(=O)C[n+]1c(N)sc2cc(OC)ccc21
InChIInChI=1S/C12H14N2O3S/c1-3-17-11(15)7-14-9-5-4-8(16-2)6-10(9)18-12(14)13/h4-6,13H,3,7H2,1-2H3/p+1
InChIKeyFORIWHGBYKIPBT-UHFFFAOYSA-O
MW267.33 g/mol
LogP1.34
Rot. Bonds4

About ethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate

ethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate (PubChem CID 15666157) has the molecular formula C12H15N2O3S+ and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate
PubChem CID15666157
Molecular FormulaC12H15N2O3S+
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Nameethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate
SMILESCCOC(=O)C[n+]1c(N)sc2cc(OC)ccc21
InChIInChI=1S/C12H14N2O3S/c1-3-17-11(15)7-14-9-5-4-8(16-2)6-10(9)18-12(14)13/h4-6,13H,3,7H2,1-2H3/p+1
InChIKeyFORIWHGBYKIPBT-UHFFFAOYSA-O
XLogP1.34
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide
CID 11957310
2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)-N-(3-cyanophenyl)acetamide
CID 2428584
3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine
CID 10661835
ethyl 2-(2-acetylimino-6-methoxy-1,3-benzothiazol-3-yl)acetate
CID 4152859
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 22059303
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate
CID 146663754
ethyl 6-methoxy-1-benzothiophene-2-carboxylate
CID 11831419
ethyl 2-(2-amino-5-methoxyphenyl)propanoate
CID 106987688
ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride
CID 171224445
ethyl 3,4-dihydroxy-4-(6-methoxy-1,3-benzothiazol-2-yl)butanoate
CID 171898169
ethyl 2-[6-methoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108676
6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide
CID 15374646

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate?
The IUPAC name of ethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate (CID 15666157) is ethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate.
What is the SMILES notation for ethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate?
The canonical SMILES for ethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate is CCOC(=O)C[n+]1c(N)sc2cc(OC)ccc21.
What is the InChIKey of ethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate?
The InChIKey is FORIWHGBYKIPBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14N2O3S/c1-3-17-11(15)7-14-9-5-4-8(16-2)6-10(9)18-12(14)13/h4-6,13H,3,7H2,1-2H3/p+1.
What are the key properties of ethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate?
ethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate has a molecular weight of 267.33 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate is sourced from PubChem (CID 15666157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).