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

C16H11NO4S — CID 172570645

IUPACN-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1
InChIInChI=1S/C16H11NO4S/c1-2-14(19)17-10-5-3-9(4-6-10)12-7-11(18)8-13-15(12)21-16(20)22-13/h2-8,18H,1H2,(H,17,19)
InChIKeyIHOCERQOPUVWMY-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.35
Rot. Bonds3

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

N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]prop-2-enamide (PubChem CID 172570645) has the molecular formula C16H11NO4S and a molecular weight of 313.33 g/mol. Its IUPAC name is N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]prop-2-enamide
PubChem CID172570645
Molecular FormulaC16H11NO4S
Molecular Weight313.33 g/mol
Exact Mass313.04
IUPAC NameN-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1
InChIInChI=1S/C16H11NO4S/c1-2-14(19)17-10-5-3-9(4-6-10)12-7-11(18)8-13-15(12)21-16(20)22-13/h2-8,18H,1H2,(H,17,19)
InChIKeyIHOCERQOPUVWMY-UHFFFAOYSA-N
XLogP3.35
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
7-(3-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
CID 172570644
2-chloro-N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
CID 172570648
1-[4-(5-Hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]pyrrole-2,5-dione
CID 172570649
2-chloro-N-[3-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
CID 172570650
Chloromethanol;[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]azanide;tungsten
CID 172570652
N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
CID 5302702
(2-oxonaphtho[3,4-d]1,3-oxathiolen-5-yloxy)-N-benzamide
CID 13015661

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]prop-2-enamide (CID 172570645) is N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]prop-2-enamide is C=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]prop-2-enamide?
The InChIKey is IHOCERQOPUVWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4S/c1-2-14(19)17-10-5-3-9(4-6-10)12-7-11(18)8-13-15(12)21-16(20)22-13/h2-8,18H,1H2,(H,17,19).
What are the key properties of N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]prop-2-enamide?
N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]prop-2-enamide has a molecular weight of 313.33 g/mol, XLogP of 3.35, 3 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]prop-2-enamide is sourced from PubChem (CID 172570645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).