5-amino-2-[(E)-but-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one

C11H12N2O3S — CID 107900543

IUPAC5-amino-2-[(E)-but-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESC/C=C/CN1C(=O)c2cc(N)ccc2S1(=O)=O
InChIInChI=1S/C11H12N2O3S/c1-2-3-6-13-11(14)9-7-8(12)4-5-10(9)17(13,15)16/h2-5,7H,6,12H2,1H3/b3-2+
InChIKeyNSESOVHUZYWABA-NSCUHMNNSA-N
MW252.30 g/mol
LogP0.99
Rot. Bonds2

About 5-amino-2-[(E)-but-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one

5-amino-2-[(E)-but-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 107900543) has the molecular formula C11H12N2O3S and a molecular weight of 252.30 g/mol. Its IUPAC name is 5-amino-2-[(E)-but-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-amino-2-[(E)-but-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID107900543
Molecular FormulaC11H12N2O3S
Molecular Weight252.30 g/mol
Exact Mass252.06
IUPAC Name5-amino-2-[(E)-but-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESC/C=C/CN1C(=O)c2cc(N)ccc2S1(=O)=O
InChIInChI=1S/C11H12N2O3S/c1-2-3-6-13-11(14)9-7-8(12)4-5-10(9)17(13,15)16/h2-5,7H,6,12H2,1H3/b3-2+
InChIKeyNSESOVHUZYWABA-NSCUHMNNSA-N
XLogP0.99
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 113473553
5-amino-2-(2-ethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 62387649
5-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 65093277
5-amino-2-[2-(3-methylbutoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 62388996
5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 107703741
5-amino-2-tert-butyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 117003863
6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one
CID 62387637
2-(4-bromobut-2-enyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 3842968
6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one
CID 55091278
6-amino-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 62389705
6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 82927649
1,1-dioxo-2-[(E)-3-phenylprop-2-enyl]-1,2-benzothiazol-3-one
CID 8708940

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(E)-but-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 5-amino-2-[(E)-but-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 107900543) is 5-amino-2-[(E)-but-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-amino-2-[(E)-but-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 5-amino-2-[(E)-but-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one is C/C=C/CN1C(=O)c2cc(N)ccc2S1(=O)=O.
What is the InChIKey of 5-amino-2-[(E)-but-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is NSESOVHUZYWABA-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-2-3-6-13-11(14)9-7-8(12)4-5-10(9)17(13,15)16/h2-5,7H,6,12H2,1H3/b3-2+.
What are the key properties of 5-amino-2-[(E)-but-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one?
5-amino-2-[(E)-but-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 252.30 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(E)-but-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 107900543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).