butyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate

C13H14BrNO3S — CID 4191622

IUPACbutyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCCCCOC(=O)Cn1c(=O)sc2cc(Br)ccc21
InChIInChI=1S/C13H14BrNO3S/c1-2-3-6-18-12(16)8-15-10-5-4-9(14)7-11(10)19-13(15)17/h4-5,7H,2-3,6,8H2,1H3
InChIKeyZSZLTMMAJRMLHR-UHFFFAOYSA-N
MW344.23 g/mol
LogP3.17
Rot. Bonds5

About butyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate

butyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 4191622) has the molecular formula C13H14BrNO3S and a molecular weight of 344.23 g/mol. Its IUPAC name is butyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID4191622
Molecular FormulaC13H14BrNO3S
Molecular Weight344.23 g/mol
Exact Mass342.99
IUPAC Namebutyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCCCCOC(=O)Cn1c(=O)sc2cc(Br)ccc21
InChIInChI=1S/C13H14BrNO3S/c1-2-3-6-18-12(16)8-15-10-5-4-9(14)7-11(10)19-13(15)17/h4-5,7H,2-3,6,8H2,1H3
InChIKeyZSZLTMMAJRMLHR-UHFFFAOYSA-N
XLogP3.17
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of butyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate (CID 4191622) is butyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for butyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for butyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate is CCCCOC(=O)Cn1c(=O)sc2cc(Br)ccc21.
What is the InChIKey of butyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is ZSZLTMMAJRMLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3S/c1-2-3-6-18-12(16)8-15-10-5-4-9(14)7-11(10)19-13(15)17/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of butyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate?
butyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 344.23 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 4191622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).