benzyl [7-(2-bromoacetyl)-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate

C17H12BrNO5S — CID 86605116

IUPACbenzyl [7-(2-bromoacetyl)-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate
SMILESO=C(OCc1ccccc1)Oc1ccc(C(=O)CBr)c2sc(=O)[nH]c12
InChIInChI=1S/C17H12BrNO5S/c18-8-12(20)11-6-7-13(14-15(11)25-16(21)19-14)24-17(22)23-9-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,19,21)
InChIKeyXCJYPPAASOQMAP-UHFFFAOYSA-N
MW422.26 g/mol
LogP3.88
Rot. Bonds5

About benzyl [7-(2-bromoacetyl)-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate

benzyl [7-(2-bromoacetyl)-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate (PubChem CID 86605116) has the molecular formula C17H12BrNO5S and a molecular weight of 422.26 g/mol. Its IUPAC name is benzyl [7-(2-bromoacetyl)-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate.

Molecular Properties

Compound Namebenzyl [7-(2-bromoacetyl)-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate
PubChem CID86605116
Molecular FormulaC17H12BrNO5S
Molecular Weight422.26 g/mol
Exact Mass420.96
IUPAC Namebenzyl [7-(2-bromoacetyl)-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate
SMILESO=C(OCc1ccccc1)Oc1ccc(C(=O)CBr)c2sc(=O)[nH]c12
InChIInChI=1S/C17H12BrNO5S/c18-8-12(20)11-6-7-13(14-15(11)25-16(21)19-14)24-17(22)23-9-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,19,21)
InChIKeyXCJYPPAASOQMAP-UHFFFAOYSA-N
XLogP3.88
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl [7-(2-bromoacetyl)-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate?
The IUPAC name of benzyl [7-(2-bromoacetyl)-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate (CID 86605116) is benzyl [7-(2-bromoacetyl)-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate.
What is the SMILES notation for benzyl [7-(2-bromoacetyl)-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate?
The canonical SMILES for benzyl [7-(2-bromoacetyl)-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate is O=C(OCc1ccccc1)Oc1ccc(C(=O)CBr)c2sc(=O)[nH]c12.
What is the InChIKey of benzyl [7-(2-bromoacetyl)-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate?
The InChIKey is XCJYPPAASOQMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO5S/c18-8-12(20)11-6-7-13(14-15(11)25-16(21)19-14)24-17(22)23-9-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,19,21).
What are the key properties of benzyl [7-(2-bromoacetyl)-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate?
benzyl [7-(2-bromoacetyl)-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate has a molecular weight of 422.26 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [7-(2-bromoacetyl)-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate is sourced from PubChem (CID 86605116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).