5-hydroxybenzo[f][1,2]benzothiazole-4,9-dione

C11H5NO3S — CID 122400349

IUPAC5-hydroxybenzo[f][1,2]benzothiazole-4,9-dione
SMILESO=C1c2cccc(O)c2C(=O)c2cnsc21
InChIInChI=1S/C11H5NO3S/c13-7-3-1-2-5-8(7)9(14)6-4-12-16-11(6)10(5)15/h1-4,13H
InChIKeySWEMXOONIVASEH-UHFFFAOYSA-N
MW231.23 g/mol
LogP1.62
Rot. Bonds

About 5-hydroxybenzo[f][1,2]benzothiazole-4,9-dione

5-hydroxybenzo[f][1,2]benzothiazole-4,9-dione (PubChem CID 122400349) has the molecular formula C11H5NO3S and a molecular weight of 231.23 g/mol. Its IUPAC name is 5-hydroxybenzo[f][1,2]benzothiazole-4,9-dione.

Molecular Properties

Compound Name5-hydroxybenzo[f][1,2]benzothiazole-4,9-dione
PubChem CID122400349
Molecular FormulaC11H5NO3S
Molecular Weight231.23 g/mol
Exact Mass231.00
IUPAC Name5-hydroxybenzo[f][1,2]benzothiazole-4,9-dione
SMILESO=C1c2cccc(O)c2C(=O)c2cnsc21
InChIInChI=1S/C11H5NO3S/c13-7-3-1-2-5-8(7)9(14)6-4-12-16-11(6)10(5)15/h1-4,13H
InChIKeySWEMXOONIVASEH-UHFFFAOYSA-N
XLogP1.62
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
CID 158452185
CID 158452185
1-chloro-5-hydroxyanthracene-9,10-dione
CID 12631756
1,3,5-trihydroxyanthracene-9,10-dione
CID 11265324
1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione
CID 71325692
1-hydroxy-7-methoxyanthracene-9,10-dione
CID 10515079
9-hydroxy-4-methylbenzo[g]quinoline-5,10-dione
CID 14176769
8-hydroxy-1,2,3,4-tetrahydrobenzo[b]phenanthridine-7,12-dione
CID 15460359
1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 10151
1,2,3,4,5-pentahydroxy-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 141286247
1-hydroxy-8-nitrosoanthracene-9,10-dione
CID 118601713
methyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 101398505

Frequently Asked Questions

What is the IUPAC name of 5-hydroxybenzo[f][1,2]benzothiazole-4,9-dione?
The IUPAC name of 5-hydroxybenzo[f][1,2]benzothiazole-4,9-dione (CID 122400349) is 5-hydroxybenzo[f][1,2]benzothiazole-4,9-dione.
What is the SMILES notation for 5-hydroxybenzo[f][1,2]benzothiazole-4,9-dione?
The canonical SMILES for 5-hydroxybenzo[f][1,2]benzothiazole-4,9-dione is O=C1c2cccc(O)c2C(=O)c2cnsc21.
What is the InChIKey of 5-hydroxybenzo[f][1,2]benzothiazole-4,9-dione?
The InChIKey is SWEMXOONIVASEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5NO3S/c13-7-3-1-2-5-8(7)9(14)6-4-12-16-11(6)10(5)15/h1-4,13H.
What are the key properties of 5-hydroxybenzo[f][1,2]benzothiazole-4,9-dione?
5-hydroxybenzo[f][1,2]benzothiazole-4,9-dione has a molecular weight of 231.23 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxybenzo[f][1,2]benzothiazole-4,9-dione is sourced from PubChem (CID 122400349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).