5-amino-2-(2-ethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one

C11H14N2O4S — CID 62387649

IUPAC5-amino-2-(2-ethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCOCCN1C(=O)c2cc(N)ccc2S1(=O)=O
InChIInChI=1S/C11H14N2O4S/c1-2-17-6-5-13-11(14)9-7-8(12)3-4-10(9)18(13,15)16/h3-4,7H,2,5-6,12H2,1H3
InChIKeyNMFBQSYNKXJCER-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.45
Rot. Bonds4

About 5-amino-2-(2-ethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one

5-amino-2-(2-ethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 62387649) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 5-amino-2-(2-ethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-amino-2-(2-ethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID62387649
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name5-amino-2-(2-ethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCOCCN1C(=O)c2cc(N)ccc2S1(=O)=O
InChIInChI=1S/C11H14N2O4S/c1-2-17-6-5-13-11(14)9-7-8(12)3-4-10(9)18(13,15)16/h3-4,7H,2,5-6,12H2,1H3
InChIKeyNMFBQSYNKXJCER-UHFFFAOYSA-N
XLogP0.45
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-ethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 5-amino-2-(2-ethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 62387649) is 5-amino-2-(2-ethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-amino-2-(2-ethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 5-amino-2-(2-ethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one is CCOCCN1C(=O)c2cc(N)ccc2S1(=O)=O.
What is the InChIKey of 5-amino-2-(2-ethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is NMFBQSYNKXJCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-2-17-6-5-13-11(14)9-7-8(12)3-4-10(9)18(13,15)16/h3-4,7H,2,5-6,12H2,1H3.
What are the key properties of 5-amino-2-(2-ethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
5-amino-2-(2-ethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 270.31 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-ethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 62387649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).