3-(6-amino-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-ethylpropanamide

C12H15N3O4S — CID 62387800

IUPAC3-(6-amino-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-ethylpropanamide
SMILESCCNC(=O)CCN1C(=O)c2ccc(N)cc2S1(=O)=O
InChIInChI=1S/C12H15N3O4S/c1-2-14-11(16)5-6-15-12(17)9-4-3-8(13)7-10(9)20(15,18)19/h3-4,7H,2,5-6,13H2,1H3,(H,14,16)
InChIKeyZCSLVSJXIVOPHU-UHFFFAOYSA-N
MW297.34 g/mol
LogP-0.06
Rot. Bonds4

About 3-(6-amino-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-ethylpropanamide

3-(6-amino-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-ethylpropanamide (PubChem CID 62387800) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-(6-amino-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-ethylpropanamide.

Molecular Properties

Compound Name3-(6-amino-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-ethylpropanamide
PubChem CID62387800
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name3-(6-amino-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-ethylpropanamide
SMILESCCNC(=O)CCN1C(=O)c2ccc(N)cc2S1(=O)=O
InChIInChI=1S/C12H15N3O4S/c1-2-14-11(16)5-6-15-12(17)9-4-3-8(13)7-10(9)20(15,18)19/h3-4,7H,2,5-6,13H2,1H3,(H,14,16)
InChIKeyZCSLVSJXIVOPHU-UHFFFAOYSA-N
XLogP-0.06
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(6-amino-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-ethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-ethylpropanamide?
The IUPAC name of 3-(6-amino-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-ethylpropanamide (CID 62387800) is 3-(6-amino-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-ethylpropanamide.
What is the SMILES notation for 3-(6-amino-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-ethylpropanamide?
The canonical SMILES for 3-(6-amino-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-ethylpropanamide is CCNC(=O)CCN1C(=O)c2ccc(N)cc2S1(=O)=O.
What is the InChIKey of 3-(6-amino-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-ethylpropanamide?
The InChIKey is ZCSLVSJXIVOPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-2-14-11(16)5-6-15-12(17)9-4-3-8(13)7-10(9)20(15,18)19/h3-4,7H,2,5-6,13H2,1H3,(H,14,16).
What are the key properties of 3-(6-amino-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-ethylpropanamide?
3-(6-amino-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-ethylpropanamide has a molecular weight of 297.34 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-ethylpropanamide is sourced from PubChem (CID 62387800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).