[(E)-but-2-enyl] 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate

C13H12ClNO3S — CID 2058774

IUPAC[(E)-but-2-enyl] 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESC/C=C/COC(=O)Cn1c(=O)sc2cccc(Cl)c21
InChIInChI=1S/C13H12ClNO3S/c1-2-3-7-18-11(16)8-15-12-9(14)5-4-6-10(12)19-13(15)17/h2-6H,7-8H2,1H3/b3-2+
InChIKeyZOYADBHONYLLTF-NSCUHMNNSA-N
MW297.76 g/mol
LogP2.84
Rot. Bonds4

About [(E)-but-2-enyl] 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate

[(E)-but-2-enyl] 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 2058774) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is [(E)-but-2-enyl] 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID2058774
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Name[(E)-but-2-enyl] 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESC/C=C/COC(=O)Cn1c(=O)sc2cccc(Cl)c21
InChIInChI=1S/C13H12ClNO3S/c1-2-3-7-18-11(16)8-15-12-9(14)5-4-6-10(12)19-13(15)17/h2-6H,7-8H2,1H3/b3-2+
InChIKeyZOYADBHONYLLTF-NSCUHMNNSA-N
XLogP2.84
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of [(E)-but-2-enyl] 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate (CID 2058774) is [(E)-but-2-enyl] 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for [(E)-but-2-enyl] 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for [(E)-but-2-enyl] 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate is C/C=C/COC(=O)Cn1c(=O)sc2cccc(Cl)c21.
What is the InChIKey of [(E)-but-2-enyl] 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is ZOYADBHONYLLTF-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-2-3-7-18-11(16)8-15-12-9(14)5-4-6-10(12)19-13(15)17/h2-6H,7-8H2,1H3/b3-2+.
What are the key properties of [(E)-but-2-enyl] 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
[(E)-but-2-enyl] 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 297.76 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 2058774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).