6-amino-1,1-dioxo-2-(2-thiophen-2-ylethyl)-1,2-benzothiazol-3-one

C13H12N2O3S2 — CID 63773984

IUPAC6-amino-1,1-dioxo-2-(2-thiophen-2-ylethyl)-1,2-benzothiazol-3-one
SMILESNc1ccc2c(c1)S(=O)(=O)N(CCc1cccs1)C2=O
InChIInChI=1S/C13H12N2O3S2/c14-9-3-4-11-12(8-9)20(17,18)15(13(11)16)6-5-10-2-1-7-19-10/h1-4,7-8H,5-6,14H2
InChIKeyYLGGKZGXFNEBDF-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.72
Rot. Bonds3

About 6-amino-1,1-dioxo-2-(2-thiophen-2-ylethyl)-1,2-benzothiazol-3-one

6-amino-1,1-dioxo-2-(2-thiophen-2-ylethyl)-1,2-benzothiazol-3-one (PubChem CID 63773984) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 6-amino-1,1-dioxo-2-(2-thiophen-2-ylethyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-amino-1,1-dioxo-2-(2-thiophen-2-ylethyl)-1,2-benzothiazol-3-one
PubChem CID63773984
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name6-amino-1,1-dioxo-2-(2-thiophen-2-ylethyl)-1,2-benzothiazol-3-one
SMILESNc1ccc2c(c1)S(=O)(=O)N(CCc1cccs1)C2=O
InChIInChI=1S/C13H12N2O3S2/c14-9-3-4-11-12(8-9)20(17,18)15(13(11)16)6-5-10-2-1-7-19-10/h1-4,7-8H,5-6,14H2
InChIKeyYLGGKZGXFNEBDF-UHFFFAOYSA-N
XLogP1.72
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-amino-1,1-dioxo-2-(2-thiophen-2-ylethyl)-1,2-benzothiazol-3-one with MolForge

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

Launch Full Analysis

Related Compounds

6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one
CID 62387637
6-amino-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 62389705
6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one
CID 55091278
6-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 65093276
6-amino-1,1-dioxo-2-[2-(trifluoromethylsulfanyl)ethyl]-1,2-benzothiazol-3-one
CID 116615847
6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 82927649
7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one
CID 63773986
6-bromo-1-(2-thiophen-2-ylethyl)indole-2,3-dione
CID 63774946
5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 113473553
5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 107703741
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate
CID 8662263
5-amino-2-(2-ethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 62387649

Frequently Asked Questions

What is the IUPAC name of 6-amino-1,1-dioxo-2-(2-thiophen-2-ylethyl)-1,2-benzothiazol-3-one?
The IUPAC name of 6-amino-1,1-dioxo-2-(2-thiophen-2-ylethyl)-1,2-benzothiazol-3-one (CID 63773984) is 6-amino-1,1-dioxo-2-(2-thiophen-2-ylethyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-amino-1,1-dioxo-2-(2-thiophen-2-ylethyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 6-amino-1,1-dioxo-2-(2-thiophen-2-ylethyl)-1,2-benzothiazol-3-one is Nc1ccc2c(c1)S(=O)(=O)N(CCc1cccs1)C2=O.
What is the InChIKey of 6-amino-1,1-dioxo-2-(2-thiophen-2-ylethyl)-1,2-benzothiazol-3-one?
The InChIKey is YLGGKZGXFNEBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c14-9-3-4-11-12(8-9)20(17,18)15(13(11)16)6-5-10-2-1-7-19-10/h1-4,7-8H,5-6,14H2.
What are the key properties of 6-amino-1,1-dioxo-2-(2-thiophen-2-ylethyl)-1,2-benzothiazol-3-one?
6-amino-1,1-dioxo-2-(2-thiophen-2-ylethyl)-1,2-benzothiazol-3-one has a molecular weight of 308.38 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,1-dioxo-2-(2-thiophen-2-ylethyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 63773984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).