6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one

C12H16N2O3S — CID 55091278

IUPAC6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one
SMILESCCCCCN1C(=O)c2ccc(N)cc2S1(=O)=O
InChIInChI=1S/C12H16N2O3S/c1-2-3-4-7-14-12(15)10-6-5-9(13)8-11(10)18(14,16)17/h5-6,8H,2-4,7,13H2,1H3
InChIKeyJYNJLPXSZUGONI-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.60
Rot. Bonds4

About 6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one

6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one (PubChem CID 55091278) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one
PubChem CID55091278
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one
SMILESCCCCCN1C(=O)c2ccc(N)cc2S1(=O)=O
InChIInChI=1S/C12H16N2O3S/c1-2-3-4-7-14-12(15)10-6-5-9(13)8-11(10)18(14,16)17/h5-6,8H,2-4,7,13H2,1H3
InChIKeyJYNJLPXSZUGONI-UHFFFAOYSA-N
XLogP1.60
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one
CID 62387637
6-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 65093276
6-amino-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 62389705
3-(6-amino-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-ethylpropanamide
CID 62387800
6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 82927649
6-amino-1,1-dioxo-2-(2-pyrazol-1-ylethyl)-1,2-benzothiazol-3-one
CID 62388646
6-amino-1,1-dioxo-2-[2-(trifluoromethylsulfanyl)ethyl]-1,2-benzothiazol-3-one
CID 116615847
6-amino-2-[2-(2-hydroxyethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 55067799
5-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 65093277
5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 107703741
6-amino-1,1-dioxo-2-(2-thiophen-2-ylethyl)-1,2-benzothiazol-3-one
CID 63773984
5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 113473553

Frequently Asked Questions

What is the IUPAC name of 6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one?
The IUPAC name of 6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one (CID 55091278) is 6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one?
The canonical SMILES for 6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one is CCCCCN1C(=O)c2ccc(N)cc2S1(=O)=O.
What is the InChIKey of 6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one?
The InChIKey is JYNJLPXSZUGONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-2-3-4-7-14-12(15)10-6-5-9(13)8-11(10)18(14,16)17/h5-6,8H,2-4,7,13H2,1H3.
What are the key properties of 6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one?
6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one has a molecular weight of 268.34 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 55091278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).