2-(4-chloro-2-methylphenoxy)-1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone

C21H23ClN2O3S — CID 3679542

IUPAC2-(4-chloro-2-methylphenoxy)-1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone
SMILESCOc1ccc(C)cc1/N=C1\SCCCN1C(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C21H23ClN2O3S/c1-14-5-7-19(26-3)17(11-14)23-21-24(9-4-10-28-21)20(25)13-27-18-8-6-16(22)12-15(18)2/h5-8,11-12H,4,9-10,13H2,1-3H3/b23-21-
InChIKeyJEVWFPINMYTAOT-LNVKXUELSA-N
MW418.95 g/mol
LogP5.00
Rot. Bonds5

About 2-(4-chloro-2-methylphenoxy)-1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone

2-(4-chloro-2-methylphenoxy)-1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone (PubChem CID 3679542) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone
PubChem CID3679542
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name2-(4-chloro-2-methylphenoxy)-1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone
SMILESCOc1ccc(C)cc1/N=C1\SCCCN1C(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C21H23ClN2O3S/c1-14-5-7-19(26-3)17(11-14)23-21-24(9-4-10-28-21)20(25)13-27-18-8-6-16(22)12-15(18)2/h5-8,11-12H,4,9-10,13H2,1-3H3/b23-21-
InChIKeyJEVWFPINMYTAOT-LNVKXUELSA-N
XLogP5.00
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 55.00
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 2-(4-chloro-2-methylphenoxy)-1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone (CID 3679542) is 2-(4-chloro-2-methylphenoxy)-1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone is COc1ccc(C)cc1/N=C1\SCCCN1C(=O)COc1ccc(Cl)cc1C.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone?
The InChIKey is JEVWFPINMYTAOT-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-14-5-7-19(26-3)17(11-14)23-21-24(9-4-10-28-21)20(25)13-27-18-8-6-16(22)12-15(18)2/h5-8,11-12H,4,9-10,13H2,1-3H3/b23-21-.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone?
2-(4-chloro-2-methylphenoxy)-1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone has a molecular weight of 418.95 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone is sourced from PubChem (CID 3679542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).