N-[5-(4-chlorophenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(4-methoxyphenyl)methanimine

C18H16ClN3OS — CID 3426820

IUPACN-[5-(4-chlorophenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(C=NC2=NNC(c3ccc(Cl)cc3)=C(C)S2)cc1
InChIInChI=1S/C18H16ClN3OS/c1-12-17(14-5-7-15(19)8-6-14)21-22-18(24-12)20-11-13-3-9-16(23-2)10-4-13/h3-11,21H,1-2H3
InChIKeyMWLJYBAGIMMXKE-UHFFFAOYSA-N
MW357.87 g/mol
LogP4.76
Rot. Bonds3

About N-[5-(4-chlorophenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(4-methoxyphenyl)methanimine

N-[5-(4-chlorophenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(4-methoxyphenyl)methanimine (PubChem CID 3426820) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(4-methoxyphenyl)methanimine.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(4-methoxyphenyl)methanimine
PubChem CID3426820
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC NameN-[5-(4-chlorophenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(C=NC2=NNC(c3ccc(Cl)cc3)=C(C)S2)cc1
InChIInChI=1S/C18H16ClN3OS/c1-12-17(14-5-7-15(19)8-6-14)21-22-18(24-12)20-11-13-3-9-16(23-2)10-4-13/h3-11,21H,1-2H3
InChIKeyMWLJYBAGIMMXKE-UHFFFAOYSA-N
XLogP4.76
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.76
H-Bond Donors ≤ 51
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 N-[5-(4-chlorophenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(4-methoxyphenyl)methanimine?
The IUPAC name of N-[5-(4-chlorophenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(4-methoxyphenyl)methanimine (CID 3426820) is N-[5-(4-chlorophenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(4-methoxyphenyl)methanimine.
What is the SMILES notation for N-[5-(4-chlorophenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(4-methoxyphenyl)methanimine?
The canonical SMILES for N-[5-(4-chlorophenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(4-methoxyphenyl)methanimine is COc1ccc(C=NC2=NNC(c3ccc(Cl)cc3)=C(C)S2)cc1.
What is the InChIKey of N-[5-(4-chlorophenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(4-methoxyphenyl)methanimine?
The InChIKey is MWLJYBAGIMMXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c1-12-17(14-5-7-15(19)8-6-14)21-22-18(24-12)20-11-13-3-9-16(23-2)10-4-13/h3-11,21H,1-2H3.
What are the key properties of N-[5-(4-chlorophenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(4-methoxyphenyl)methanimine?
N-[5-(4-chlorophenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(4-methoxyphenyl)methanimine has a molecular weight of 357.87 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(4-methoxyphenyl)methanimine is sourced from PubChem (CID 3426820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).