1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-2-naphthalen-1-yloxyethanone

C24H22N2O3S — CID 8895629

IUPAC1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-2-naphthalen-1-yloxyethanone
SMILESCC(=O)c1ccc(/N=C2\SCCCN2C(=O)COc2cccc3ccccc23)cc1
InChIInChI=1S/C24H22N2O3S/c1-17(27)18-10-12-20(13-11-18)25-24-26(14-5-15-30-24)23(28)16-29-22-9-4-7-19-6-2-3-8-21(19)22/h2-4,6-13H,5,14-16H2,1H3/b25-24-
InChIKeyNZTDTCJGEYJBPU-IZHYLOQSSA-N
MW418.52 g/mol
LogP5.07
Rot. Bonds5

About 1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-2-naphthalen-1-yloxyethanone

1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-2-naphthalen-1-yloxyethanone (PubChem CID 8895629) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-2-naphthalen-1-yloxyethanone.

Molecular Properties

Compound Name1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-2-naphthalen-1-yloxyethanone
PubChem CID8895629
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-2-naphthalen-1-yloxyethanone
SMILESCC(=O)c1ccc(/N=C2\SCCCN2C(=O)COc2cccc3ccccc23)cc1
InChIInChI=1S/C24H22N2O3S/c1-17(27)18-10-12-20(13-11-18)25-24-26(14-5-15-30-24)23(28)16-29-22-9-4-7-19-6-2-3-8-21(19)22/h2-4,6-13H,5,14-16H2,1H3/b25-24-
InChIKeyNZTDTCJGEYJBPU-IZHYLOQSSA-N
XLogP5.07
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-2-naphthalen-1-yloxyethanone?
The IUPAC name of 1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-2-naphthalen-1-yloxyethanone (CID 8895629) is 1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-2-naphthalen-1-yloxyethanone.
What is the SMILES notation for 1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-2-naphthalen-1-yloxyethanone?
The canonical SMILES for 1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-2-naphthalen-1-yloxyethanone is CC(=O)c1ccc(/N=C2\SCCCN2C(=O)COc2cccc3ccccc23)cc1.
What is the InChIKey of 1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-2-naphthalen-1-yloxyethanone?
The InChIKey is NZTDTCJGEYJBPU-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-17(27)18-10-12-20(13-11-18)25-24-26(14-5-15-30-24)23(28)16-29-22-9-4-7-19-6-2-3-8-21(19)22/h2-4,6-13H,5,14-16H2,1H3/b25-24-.
What are the key properties of 1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-2-naphthalen-1-yloxyethanone?
1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-2-naphthalen-1-yloxyethanone has a molecular weight of 418.52 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-2-naphthalen-1-yloxyethanone is sourced from PubChem (CID 8895629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).