1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one

C22H24N2O3S — CID 2579888

IUPAC1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCS/C2=N\c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C22H24N2O3S/c1-16(25)18-7-9-19(10-8-18)23-22-24(14-3-15-28-22)21(26)13-6-17-4-11-20(27-2)12-5-17/h4-5,7-12H,3,6,13-15H2,1-2H3/b23-22-
InChIKeyIIQOSWIULIMIIJ-FCQUAONHSA-N
MW396.51 g/mol
LogP4.48
Rot. Bonds6

About 1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one

1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 2579888) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID2579888
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCS/C2=N\c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C22H24N2O3S/c1-16(25)18-7-9-19(10-8-18)23-22-24(14-3-15-28-22)21(26)13-6-17-4-11-20(27-2)12-5-17/h4-5,7-12H,3,6,13-15H2,1-2H3/b23-22-
InChIKeyIIQOSWIULIMIIJ-FCQUAONHSA-N
XLogP4.48
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 ≤ 54.48
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]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one (CID 2579888) is 1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCCS/C2=N\c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is IIQOSWIULIMIIJ-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-16(25)18-7-9-19(10-8-18)23-22-24(14-3-15-28-22)21(26)13-6-17-4-11-20(27-2)12-5-17/h4-5,7-12H,3,6,13-15H2,1-2H3/b23-22-.
What are the key properties of 1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 396.51 g/mol, XLogP of 4.48, 6 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]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 2579888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).