2-pyridin-4-ylbenzo[f][1,3]benzothiazole-4,9-dione

C16H8N2O2S — CID 14171304

IUPAC2-pyridin-4-ylbenzo[f][1,3]benzothiazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2sc(-c3ccncc3)nc21
InChIInChI=1S/C16H8N2O2S/c19-13-10-3-1-2-4-11(10)14(20)15-12(13)18-16(21-15)9-5-7-17-8-6-9/h1-8H
InChIKeyQALUABPVLVEXIB-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.98
Rot. Bonds1

About 2-pyridin-4-ylbenzo[f][1,3]benzothiazole-4,9-dione

2-pyridin-4-ylbenzo[f][1,3]benzothiazole-4,9-dione (PubChem CID 14171304) has the molecular formula C16H8N2O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-pyridin-4-ylbenzo[f][1,3]benzothiazole-4,9-dione.

Molecular Properties

Compound Name2-pyridin-4-ylbenzo[f][1,3]benzothiazole-4,9-dione
PubChem CID14171304
Molecular FormulaC16H8N2O2S
Molecular Weight292.32 g/mol
Exact Mass292.03
IUPAC Name2-pyridin-4-ylbenzo[f][1,3]benzothiazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2sc(-c3ccncc3)nc21
InChIInChI=1S/C16H8N2O2S/c19-13-10-3-1-2-4-11(10)14(20)15-12(13)18-16(21-15)9-5-7-17-8-6-9/h1-8H
InChIKeyQALUABPVLVEXIB-UHFFFAOYSA-N
XLogP2.98
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.98
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-pyridin-4-ylbenzo[f][1,3]benzothiazole-4,9-dione?
The IUPAC name of 2-pyridin-4-ylbenzo[f][1,3]benzothiazole-4,9-dione (CID 14171304) is 2-pyridin-4-ylbenzo[f][1,3]benzothiazole-4,9-dione.
What is the SMILES notation for 2-pyridin-4-ylbenzo[f][1,3]benzothiazole-4,9-dione?
The canonical SMILES for 2-pyridin-4-ylbenzo[f][1,3]benzothiazole-4,9-dione is O=C1c2ccccc2C(=O)c2sc(-c3ccncc3)nc21.
What is the InChIKey of 2-pyridin-4-ylbenzo[f][1,3]benzothiazole-4,9-dione?
The InChIKey is QALUABPVLVEXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2O2S/c19-13-10-3-1-2-4-11(10)14(20)15-12(13)18-16(21-15)9-5-7-17-8-6-9/h1-8H.
What are the key properties of 2-pyridin-4-ylbenzo[f][1,3]benzothiazole-4,9-dione?
2-pyridin-4-ylbenzo[f][1,3]benzothiazole-4,9-dione has a molecular weight of 292.32 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-ylbenzo[f][1,3]benzothiazole-4,9-dione is sourced from PubChem (CID 14171304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).