2-(2,4-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]inden-1-one

C21H19F2NO4S — CID 152637818

IUPAC2-(2,4-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]inden-1-one
SMILESO=C1C(c2ccc(F)cc2F)=Cc2ccc(OCCN3CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C21H19F2NO4S/c22-15-2-4-17(20(23)12-15)19-11-14-1-3-16(13-18(14)21(19)25)28-8-5-24-6-9-29(26,27)10-7-24/h1-4,11-13H,5-10H2
InChIKeyZEXFTYDWXUBRDG-UHFFFAOYSA-N
MW419.45 g/mol
LogP2.81
Rot. Bonds5

About 2-(2,4-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]inden-1-one

2-(2,4-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]inden-1-one (PubChem CID 152637818) has the molecular formula C21H19F2NO4S and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]inden-1-one.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]inden-1-one
PubChem CID152637818
Molecular FormulaC21H19F2NO4S
Molecular Weight419.45 g/mol
Exact Mass419.10
IUPAC Name2-(2,4-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]inden-1-one
SMILESO=C1C(c2ccc(F)cc2F)=Cc2ccc(OCCN3CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C21H19F2NO4S/c22-15-2-4-17(20(23)12-15)19-11-14-1-3-16(13-18(14)21(19)25)28-8-5-24-6-9-29(26,27)10-7-24/h1-4,11-13H,5-10H2
InChIKeyZEXFTYDWXUBRDG-UHFFFAOYSA-N
XLogP2.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-quinolin-3-ylinden-1-one
CID 51002237
3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one;hydrochloride
CID 70316114
4-[2-[4-(2,4-difluorophenyl)-3-methylphenoxy]ethyl]morpholine
CID 173296855
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline
CID 43581101
4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile
CID 43581422
1-methyl-4-[2-[[7-[2-(4-methylpiperazin-1-yl)ethoxy]-9H-fluoren-2-yl]oxy]ethyl]piperazine
CID 86567481
1-[2-(2,4-difluorophenoxy)ethyl]piperidin-4-one
CID 39357245
[2-(2,4-difluorophenyl)naphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 123788766
8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 54584815
3-(2,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]inden-1-one
CID 70314319
3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide
CID 86949170
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[2-(4-fluorophenoxy)ethyl]acetamide
CID 60506751

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]inden-1-one?
The IUPAC name of 2-(2,4-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]inden-1-one (CID 152637818) is 2-(2,4-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]inden-1-one.
What is the SMILES notation for 2-(2,4-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]inden-1-one?
The canonical SMILES for 2-(2,4-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]inden-1-one is O=C1C(c2ccc(F)cc2F)=Cc2ccc(OCCN3CCS(=O)(=O)CC3)cc21.
What is the InChIKey of 2-(2,4-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]inden-1-one?
The InChIKey is ZEXFTYDWXUBRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO4S/c22-15-2-4-17(20(23)12-15)19-11-14-1-3-16(13-18(14)21(19)25)28-8-5-24-6-9-29(26,27)10-7-24/h1-4,11-13H,5-10H2.
What are the key properties of 2-(2,4-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]inden-1-one?
2-(2,4-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]inden-1-one has a molecular weight of 419.45 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]inden-1-one is sourced from PubChem (CID 152637818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).