1-[4-[2-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethoxy]phenyl]propan-1-one

C22H24N2O3S — CID 8746600

IUPAC1-[4-[2-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(=O)N2CCCS/C2=N\c2ccccc2C)cc1
InChIInChI=1S/C22H24N2O3S/c1-3-20(25)17-9-11-18(12-10-17)27-15-21(26)24-13-6-14-28-22(24)23-19-8-5-4-7-16(19)2/h4-5,7-12H,3,6,13-15H2,1-2H3/b23-22-
InChIKeyJHQCJCQXRJSDMW-FCQUAONHSA-N
MW396.51 g/mol
LogP4.62
Rot. Bonds6

About 1-[4-[2-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethoxy]phenyl]propan-1-one

1-[4-[2-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethoxy]phenyl]propan-1-one (PubChem CID 8746600) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[4-[2-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethoxy]phenyl]propan-1-one
PubChem CID8746600
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name1-[4-[2-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(=O)N2CCCS/C2=N\c2ccccc2C)cc1
InChIInChI=1S/C22H24N2O3S/c1-3-20(25)17-9-11-18(12-10-17)27-15-21(26)24-13-6-14-28-22(24)23-19-8-5-4-7-16(19)2/h4-5,7-12H,3,6,13-15H2,1-2H3/b23-22-
InChIKeyJHQCJCQXRJSDMW-FCQUAONHSA-N
XLogP4.62
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(4-nitrophenoxy)ethanone
CID 18226084
1-[2-(2-chlorophenyl)imino-1,3-thiazinan-3-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 18286293
2-(4-benzoylphenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone
CID 5137010
(2-fluorophenyl)-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]methanone
CID 7947794
N-phenyl-4-[2-(4-propanoylphenoxy)acetyl]piperazine-1-carboxamide
CID 38905055
1-[4-[2-oxo-2-[4-[2-(4-propanoylphenoxy)acetyl]piperazin-1-yl]ethoxy]phenyl]propan-1-one
CID 17234094
[2-(2,5-dimethylphenyl)imino-1,3-thiazinan-3-yl]-naphthalen-2-ylmethanone
CID 7943468
2-(4-bromophenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone
CID 4018399
[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 7947771
2-(2-benzylphenoxy)-1-(2-phenylimino-1,3-thiazinan-3-yl)ethanone
CID 7948461
1-[4-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 134061611
2-(4-methylphenoxy)-N-[3-[2-(4-methylphenoxy)acetyl]-1,3-thiazolidin-2-ylidene]acetamide
CID 3436654

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[2-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethoxy]phenyl]propan-1-one (CID 8746600) is 1-[4-[2-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[2-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC(=O)N2CCCS/C2=N\c2ccccc2C)cc1.
What is the InChIKey of 1-[4-[2-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethoxy]phenyl]propan-1-one?
The InChIKey is JHQCJCQXRJSDMW-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-3-20(25)17-9-11-18(12-10-17)27-15-21(26)24-13-6-14-28-22(24)23-19-8-5-4-7-16(19)2/h4-5,7-12H,3,6,13-15H2,1-2H3/b23-22-.
What are the key properties of 1-[4-[2-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethoxy]phenyl]propan-1-one?
1-[4-[2-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethoxy]phenyl]propan-1-one has a molecular weight of 396.51 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethoxy]phenyl]propan-1-one is sourced from PubChem (CID 8746600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).