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

C15H11NO4S — CID 5302702

IUPACN-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1
InChIInChI=1S/C15H11NO4S/c1-8(17)16-10-4-2-9(3-5-10)12-6-11(18)7-13-14(12)20-15(19)21-13/h2-7,18H,1H3,(H,16,17)
InChIKeyJDJACKFRXYFEEO-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.19
Rot. Bonds2

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

N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide (PubChem CID 5302702) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
PubChem CID5302702
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC NameN-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1
InChIInChI=1S/C15H11NO4S/c1-8(17)16-10-4-2-9(3-5-10)12-6-11(18)7-13-14(12)20-15(19)21-13/h2-7,18H,1H3,(H,16,17)
InChIKeyJDJACKFRXYFEEO-UHFFFAOYSA-N
XLogP3.19
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide?
The IUPAC name of N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide (CID 5302702) is N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide is CC(=O)Nc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1.
What is the InChIKey of N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide?
The InChIKey is JDJACKFRXYFEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c1-8(17)16-10-4-2-9(3-5-10)12-6-11(18)7-13-14(12)20-15(19)21-13/h2-7,18H,1H3,(H,16,17).
What are the key properties of N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide?
N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide has a molecular weight of 301.32 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide is sourced from PubChem (CID 5302702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).