2-(4-bromofuran-2-yl)benzo[f][1,3]benzothiazole-4,9-dione

C15H6BrNO3S — CID 21184398

IUPAC2-(4-bromofuran-2-yl)benzo[f][1,3]benzothiazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2sc(-c3cc(Br)co3)nc21
InChIInChI=1S/C15H6BrNO3S/c16-7-5-10(20-6-7)15-17-11-12(18)8-3-1-2-4-9(8)13(19)14(11)21-15/h1-6H
InChIKeyQACAEHLFWZCANV-UHFFFAOYSA-N
MW360.19 g/mol
LogP3.94
Rot. Bonds1

About 2-(4-bromofuran-2-yl)benzo[f][1,3]benzothiazole-4,9-dione

2-(4-bromofuran-2-yl)benzo[f][1,3]benzothiazole-4,9-dione (PubChem CID 21184398) has the molecular formula C15H6BrNO3S and a molecular weight of 360.19 g/mol. Its IUPAC name is 2-(4-bromofuran-2-yl)benzo[f][1,3]benzothiazole-4,9-dione.

Molecular Properties

Compound Name2-(4-bromofuran-2-yl)benzo[f][1,3]benzothiazole-4,9-dione
PubChem CID21184398
Molecular FormulaC15H6BrNO3S
Molecular Weight360.19 g/mol
Exact Mass358.93
IUPAC Name2-(4-bromofuran-2-yl)benzo[f][1,3]benzothiazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2sc(-c3cc(Br)co3)nc21
InChIInChI=1S/C15H6BrNO3S/c16-7-5-10(20-6-7)15-17-11-12(18)8-3-1-2-4-9(8)13(19)14(11)21-15/h1-6H
InChIKeyQACAEHLFWZCANV-UHFFFAOYSA-N
XLogP3.94
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromofuran-2-yl)benzo[f][1,3]benzothiazole-4,9-dione?
The IUPAC name of 2-(4-bromofuran-2-yl)benzo[f][1,3]benzothiazole-4,9-dione (CID 21184398) is 2-(4-bromofuran-2-yl)benzo[f][1,3]benzothiazole-4,9-dione.
What is the SMILES notation for 2-(4-bromofuran-2-yl)benzo[f][1,3]benzothiazole-4,9-dione?
The canonical SMILES for 2-(4-bromofuran-2-yl)benzo[f][1,3]benzothiazole-4,9-dione is O=C1c2ccccc2C(=O)c2sc(-c3cc(Br)co3)nc21.
What is the InChIKey of 2-(4-bromofuran-2-yl)benzo[f][1,3]benzothiazole-4,9-dione?
The InChIKey is QACAEHLFWZCANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6BrNO3S/c16-7-5-10(20-6-7)15-17-11-12(18)8-3-1-2-4-9(8)13(19)14(11)21-15/h1-6H.
What are the key properties of 2-(4-bromofuran-2-yl)benzo[f][1,3]benzothiazole-4,9-dione?
2-(4-bromofuran-2-yl)benzo[f][1,3]benzothiazole-4,9-dione has a molecular weight of 360.19 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromofuran-2-yl)benzo[f][1,3]benzothiazole-4,9-dione is sourced from PubChem (CID 21184398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).