2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C11H14N2O3S — CID 60672790

IUPAC2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCNCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C11H14N2O3S/c1-2-12-7-8-13-11(14)9-5-3-4-6-10(9)17(13,15)16/h3-6,12H,2,7-8H2,1H3
InChIKeyIVFAQCJTDGTUIV-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.44
Rot. Bonds4

About 2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 60672790) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID60672790
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCNCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C11H14N2O3S/c1-2-12-7-8-13-11(14)9-5-3-4-6-10(9)17(13,15)16/h3-6,12H,2,7-8H2,1H3
InChIKeyIVFAQCJTDGTUIV-UHFFFAOYSA-N
XLogP0.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 60672790) is 2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one is CCNCCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is IVFAQCJTDGTUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-2-12-7-8-13-11(14)9-5-3-4-6-10(9)17(13,15)16/h3-6,12H,2,7-8H2,1H3.
What are the key properties of 2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 254.31 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 60672790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).