N-(1,1-dioxothiolan-3-yl)-2-[4-(2-oxochromen-3-yl)phenoxy]acetamide

C21H19NO6S — CID 42650118

IUPACN-(1,1-dioxothiolan-3-yl)-2-[4-(2-oxochromen-3-yl)phenoxy]acetamide
SMILESO=C(COc1ccc(-c2cc3ccccc3oc2=O)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C21H19NO6S/c23-20(22-16-9-10-29(25,26)13-16)12-27-17-7-5-14(6-8-17)18-11-15-3-1-2-4-19(15)28-21(18)24/h1-8,11,16H,9-10,12-13H2,(H,22,23)
InChIKeyVOJLEQZHSLSXPI-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.14
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-2-[4-(2-oxochromen-3-yl)phenoxy]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[4-(2-oxochromen-3-yl)phenoxy]acetamide (PubChem CID 42650118) 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-[4-(2-oxochromen-3-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[4-(2-oxochromen-3-yl)phenoxy]acetamide
PubChem CID42650118
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[4-(2-oxochromen-3-yl)phenoxy]acetamide
SMILESO=C(COc1ccc(-c2cc3ccccc3oc2=O)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C21H19NO6S/c23-20(22-16-9-10-29(25,26)13-16)12-27-17-7-5-14(6-8-17)18-11-15-3-1-2-4-19(15)28-21(18)24/h1-8,11,16H,9-10,12-13H2,(H,22,23)
InChIKeyVOJLEQZHSLSXPI-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'}

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193729
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 27185048
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-oxochromene-3-carboxamide
CID 110673344
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 6601801
2-(4-anilinophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 27710023
2-(3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41099474
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17460949
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259878
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259881
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
CID 7079987
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 7090744

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[4-(2-oxochromen-3-yl)phenoxy]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[4-(2-oxochromen-3-yl)phenoxy]acetamide (CID 42650118) is N-(1,1-dioxothiolan-3-yl)-2-[4-(2-oxochromen-3-yl)phenoxy]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[4-(2-oxochromen-3-yl)phenoxy]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[4-(2-oxochromen-3-yl)phenoxy]acetamide is O=C(COc1ccc(-c2cc3ccccc3oc2=O)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[4-(2-oxochromen-3-yl)phenoxy]acetamide?
The InChIKey is VOJLEQZHSLSXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c23-20(22-16-9-10-29(25,26)13-16)12-27-17-7-5-14(6-8-17)18-11-15-3-1-2-4-19(15)28-21(18)24/h1-8,11,16H,9-10,12-13H2,(H,22,23).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[4-(2-oxochromen-3-yl)phenoxy]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[4-(2-oxochromen-3-yl)phenoxy]acetamide 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-[4-(2-oxochromen-3-yl)phenoxy]acetamide is sourced from PubChem (CID 42650118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).