6-bromo-2-phenyl-1,3-benzothiazole-4,7-dione

C13H6BrNO2S — CID 10781935

IUPAC6-bromo-2-phenyl-1,3-benzothiazole-4,7-dione
SMILESO=C1C=C(Br)C(=O)c2sc(-c3ccccc3)nc21
InChIInChI=1S/C13H6BrNO2S/c14-8-6-9(16)10-12(11(8)17)18-13(15-10)7-4-2-1-3-5-7/h1-6H
InChIKeyOYAQCYXPULHTFU-UHFFFAOYSA-N
MW320.17 g/mol
LogP3.47
Rot. Bonds1

About 6-bromo-2-phenyl-1,3-benzothiazole-4,7-dione

6-bromo-2-phenyl-1,3-benzothiazole-4,7-dione (PubChem CID 10781935) has the molecular formula C13H6BrNO2S and a molecular weight of 320.17 g/mol. Its IUPAC name is 6-bromo-2-phenyl-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name6-bromo-2-phenyl-1,3-benzothiazole-4,7-dione
PubChem CID10781935
Molecular FormulaC13H6BrNO2S
Molecular Weight320.17 g/mol
Exact Mass318.93
IUPAC Name6-bromo-2-phenyl-1,3-benzothiazole-4,7-dione
SMILESO=C1C=C(Br)C(=O)c2sc(-c3ccccc3)nc21
InChIInChI=1S/C13H6BrNO2S/c14-8-6-9(16)10-12(11(8)17)18-13(15-10)7-4-2-1-3-5-7/h1-6H
InChIKeyOYAQCYXPULHTFU-UHFFFAOYSA-N
XLogP3.47
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-phenyl-1,3-benzothiazole-4,7-dione?
The IUPAC name of 6-bromo-2-phenyl-1,3-benzothiazole-4,7-dione (CID 10781935) is 6-bromo-2-phenyl-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 6-bromo-2-phenyl-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 6-bromo-2-phenyl-1,3-benzothiazole-4,7-dione is O=C1C=C(Br)C(=O)c2sc(-c3ccccc3)nc21.
What is the InChIKey of 6-bromo-2-phenyl-1,3-benzothiazole-4,7-dione?
The InChIKey is OYAQCYXPULHTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrNO2S/c14-8-6-9(16)10-12(11(8)17)18-13(15-10)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 6-bromo-2-phenyl-1,3-benzothiazole-4,7-dione?
6-bromo-2-phenyl-1,3-benzothiazole-4,7-dione has a molecular weight of 320.17 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-phenyl-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 10781935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).