2-(furan-2-yl)-6-methylbenzo[f][1,3]benzothiazole-4,9-dione

C16H9NO3S — CID 21184379

IUPAC2-(furan-2-yl)-6-methylbenzo[f][1,3]benzothiazole-4,9-dione
SMILESCc1ccc2c(c1)C(=O)c1nc(-c3ccco3)sc1C2=O
InChIInChI=1S/C16H9NO3S/c1-8-4-5-9-10(7-8)13(18)12-15(14(9)19)21-16(17-12)11-3-2-6-20-11/h2-7H,1H3
InChIKeyHPPMUUDMGBNXSY-UHFFFAOYSA-N
MW295.32 g/mol
LogP3.49
Rot. Bonds1

About 2-(furan-2-yl)-6-methylbenzo[f][1,3]benzothiazole-4,9-dione

2-(furan-2-yl)-6-methylbenzo[f][1,3]benzothiazole-4,9-dione (PubChem CID 21184379) has the molecular formula C16H9NO3S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-(furan-2-yl)-6-methylbenzo[f][1,3]benzothiazole-4,9-dione.

Molecular Properties

Compound Name2-(furan-2-yl)-6-methylbenzo[f][1,3]benzothiazole-4,9-dione
PubChem CID21184379
Molecular FormulaC16H9NO3S
Molecular Weight295.32 g/mol
Exact Mass295.03
IUPAC Name2-(furan-2-yl)-6-methylbenzo[f][1,3]benzothiazole-4,9-dione
SMILESCc1ccc2c(c1)C(=O)c1nc(-c3ccco3)sc1C2=O
InChIInChI=1S/C16H9NO3S/c1-8-4-5-9-10(7-8)13(18)12-15(14(9)19)21-16(17-12)11-3-2-6-20-11/h2-7H,1H3
InChIKeyHPPMUUDMGBNXSY-UHFFFAOYSA-N
XLogP3.49
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.49
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-(furan-2-yl)-6-methylbenzo[f][1,3]benzothiazole-4,9-dione?
The IUPAC name of 2-(furan-2-yl)-6-methylbenzo[f][1,3]benzothiazole-4,9-dione (CID 21184379) is 2-(furan-2-yl)-6-methylbenzo[f][1,3]benzothiazole-4,9-dione.
What is the SMILES notation for 2-(furan-2-yl)-6-methylbenzo[f][1,3]benzothiazole-4,9-dione?
The canonical SMILES for 2-(furan-2-yl)-6-methylbenzo[f][1,3]benzothiazole-4,9-dione is Cc1ccc2c(c1)C(=O)c1nc(-c3ccco3)sc1C2=O.
What is the InChIKey of 2-(furan-2-yl)-6-methylbenzo[f][1,3]benzothiazole-4,9-dione?
The InChIKey is HPPMUUDMGBNXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO3S/c1-8-4-5-9-10(7-8)13(18)12-15(14(9)19)21-16(17-12)11-3-2-6-20-11/h2-7H,1H3.
What are the key properties of 2-(furan-2-yl)-6-methylbenzo[f][1,3]benzothiazole-4,9-dione?
2-(furan-2-yl)-6-methylbenzo[f][1,3]benzothiazole-4,9-dione has a molecular weight of 295.32 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-6-methylbenzo[f][1,3]benzothiazole-4,9-dione is sourced from PubChem (CID 21184379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).