2-(4-chloro-2,6-dimethylphenoxy)-1-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone

C21H23ClN2O2S — CID 2528178

IUPAC2-(4-chloro-2,6-dimethylphenoxy)-1-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone
SMILESCc1ccccc1/N=C1\SCCCN1C(=O)COc1c(C)cc(Cl)cc1C
InChIInChI=1S/C21H23ClN2O2S/c1-14-7-4-5-8-18(14)23-21-24(9-6-10-27-21)19(25)13-26-20-15(2)11-17(22)12-16(20)3/h4-5,7-8,11-12H,6,9-10,13H2,1-3H3/b23-21-
InChIKeyZIYMHCNJZYIIKO-LNVKXUELSA-N
MW402.95 g/mol
LogP5.30
Rot. Bonds4

About 2-(4-chloro-2,6-dimethylphenoxy)-1-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone

2-(4-chloro-2,6-dimethylphenoxy)-1-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone (PubChem CID 2528178) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 2-(4-chloro-2,6-dimethylphenoxy)-1-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2,6-dimethylphenoxy)-1-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone
PubChem CID2528178
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name2-(4-chloro-2,6-dimethylphenoxy)-1-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone
SMILESCc1ccccc1/N=C1\SCCCN1C(=O)COc1c(C)cc(Cl)cc1C
InChIInChI=1S/C21H23ClN2O2S/c1-14-7-4-5-8-18(14)23-21-24(9-6-10-27-21)19(25)13-26-20-15(2)11-17(22)12-16(20)3/h4-5,7-8,11-12H,6,9-10,13H2,1-3H3/b23-21-
InChIKeyZIYMHCNJZYIIKO-LNVKXUELSA-N
XLogP5.30
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(4-chloro-2,6-dimethylphenoxy)-1-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone?
The IUPAC name of 2-(4-chloro-2,6-dimethylphenoxy)-1-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone (CID 2528178) is 2-(4-chloro-2,6-dimethylphenoxy)-1-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-2,6-dimethylphenoxy)-1-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone?
The canonical SMILES for 2-(4-chloro-2,6-dimethylphenoxy)-1-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone is Cc1ccccc1/N=C1\SCCCN1C(=O)COc1c(C)cc(Cl)cc1C.
What is the InChIKey of 2-(4-chloro-2,6-dimethylphenoxy)-1-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone?
The InChIKey is ZIYMHCNJZYIIKO-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-14-7-4-5-8-18(14)23-21-24(9-6-10-27-21)19(25)13-26-20-15(2)11-17(22)12-16(20)3/h4-5,7-8,11-12H,6,9-10,13H2,1-3H3/b23-21-.
What are the key properties of 2-(4-chloro-2,6-dimethylphenoxy)-1-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone?
2-(4-chloro-2,6-dimethylphenoxy)-1-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone has a molecular weight of 402.95 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,6-dimethylphenoxy)-1-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone is sourced from PubChem (CID 2528178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).