1-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]pyrrole-2,5-dione

C17H9NO5S — CID 172570649

IUPAC1-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(-c2cc(O)cc3sc(=O)oc23)cc1
InChIInChI=1S/C17H9NO5S/c19-11-7-12(16-13(8-11)24-17(22)23-16)9-1-3-10(4-2-9)18-14(20)5-6-15(18)21/h1-8,19H
InChIKeyHGTSOSLGLLCZSX-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.66
Rot. Bonds2

About 1-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]pyrrole-2,5-dione

1-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]pyrrole-2,5-dione (PubChem CID 172570649) has the molecular formula C17H9NO5S and a molecular weight of 339.33 g/mol. Its IUPAC name is 1-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]pyrrole-2,5-dione
PubChem CID172570649
Molecular FormulaC17H9NO5S
Molecular Weight339.33 g/mol
Exact Mass339.02
IUPAC Name1-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(-c2cc(O)cc3sc(=O)oc23)cc1
InChIInChI=1S/C17H9NO5S/c19-11-7-12(16-13(8-11)24-17(22)23-16)9-1-3-10(4-2-9)18-14(20)5-6-15(18)21/h1-8,19H
InChIKeyHGTSOSLGLLCZSX-UHFFFAOYSA-N
XLogP2.66
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

7-(4-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane
CID 172570641
7-(4-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
CID 172570642
N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]prop-2-enamide
CID 172570645
2-chloro-N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
CID 172570648
2-chloro-N-[3-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
CID 172570650
N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
CID 5302702

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]pyrrole-2,5-dione (CID 172570649) is 1-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(-c2cc(O)cc3sc(=O)oc23)cc1.
What is the InChIKey of 1-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]pyrrole-2,5-dione?
The InChIKey is HGTSOSLGLLCZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9NO5S/c19-11-7-12(16-13(8-11)24-17(22)23-16)9-1-3-10(4-2-9)18-14(20)5-6-15(18)21/h1-8,19H.
What are the key properties of 1-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]pyrrole-2,5-dione?
1-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]pyrrole-2,5-dione has a molecular weight of 339.33 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 172570649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).