N-(1,1-dioxothiolan-3-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide

C21H19NO6S — CID 3576888

IUPACN-(1,1-dioxothiolan-3-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
SMILESO=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C21H19NO6S/c23-20(22-15-8-9-29(25,26)13-15)12-27-16-6-7-17-18(14-4-2-1-3-5-14)11-21(24)28-19(17)10-16/h1-7,10-11,15H,8-9,12-13H2,(H,22,23)
InChIKeyOQZZFQSQHKZUOY-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.14
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide

N-(1,1-dioxothiolan-3-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide (PubChem CID 3576888) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
PubChem CID3576888
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
SMILESO=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C21H19NO6S/c23-20(22-15-8-9-29(25,26)13-15)12-27-16-6-7-17-18(14-4-2-1-3-5-14)11-21(24)28-19(17)10-16/h1-7,10-11,15H,8-9,12-13H2,(H,22,23)
InChIKeyOQZZFQSQHKZUOY-UHFFFAOYSA-N
XLogP2.14
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze N-(1,1-dioxothiolan-3-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide (CID 3576888) is N-(1,1-dioxothiolan-3-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide is O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
The InChIKey is OQZZFQSQHKZUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c23-20(22-15-8-9-29(25,26)13-15)12-27-16-6-7-17-18(14-4-2-1-3-5-14)11-21(24)28-19(17)10-16/h1-7,10-11,15H,8-9,12-13H2,(H,22,23).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
N-(1,1-dioxothiolan-3-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide has a molecular weight of 413.45 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide is sourced from PubChem (CID 3576888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).