5-methoxy-1,3-benzothiazole-4,7-dione

C8H5NO3S — CID 67392986

IUPAC5-methoxy-1,3-benzothiazole-4,7-dione
SMILESCOC1=CC(=O)c2scnc2C1=O
InChIInChI=1S/C8H5NO3S/c1-12-5-2-4(10)8-6(7(5)11)9-3-13-8/h2-3H,1H3
InChIKeyKWJGGVLAUQYZSH-UHFFFAOYSA-N
MW195.20 g/mol
LogP1.05
Rot. Bonds1

About 5-methoxy-1,3-benzothiazole-4,7-dione

5-methoxy-1,3-benzothiazole-4,7-dione (PubChem CID 67392986) has the molecular formula C8H5NO3S and a molecular weight of 195.20 g/mol. Its IUPAC name is 5-methoxy-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name5-methoxy-1,3-benzothiazole-4,7-dione
PubChem CID67392986
Molecular FormulaC8H5NO3S
Molecular Weight195.20 g/mol
Exact Mass195.00
IUPAC Name5-methoxy-1,3-benzothiazole-4,7-dione
SMILESCOC1=CC(=O)c2scnc2C1=O
InChIInChI=1S/C8H5NO3S/c1-12-5-2-4(10)8-6(7(5)11)9-3-13-8/h2-3H,1H3
InChIKeyKWJGGVLAUQYZSH-UHFFFAOYSA-N
XLogP1.05
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 51.05
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 5-methoxy-1,3-benzothiazole-4,7-dione?
The IUPAC name of 5-methoxy-1,3-benzothiazole-4,7-dione (CID 67392986) is 5-methoxy-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 5-methoxy-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 5-methoxy-1,3-benzothiazole-4,7-dione is COC1=CC(=O)c2scnc2C1=O.
What is the InChIKey of 5-methoxy-1,3-benzothiazole-4,7-dione?
The InChIKey is KWJGGVLAUQYZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3S/c1-12-5-2-4(10)8-6(7(5)11)9-3-13-8/h2-3H,1H3.
What are the key properties of 5-methoxy-1,3-benzothiazole-4,7-dione?
5-methoxy-1,3-benzothiazole-4,7-dione has a molecular weight of 195.20 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 67392986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).