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

C17H17N3O2S — CID 5008744

IUPACN-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(furan-2-yl)methanimine
SMILESCCOc1ccc(C2=C(C)SC(N=Cc3ccco3)=NN2)cc1
InChIInChI=1S/C17H17N3O2S/c1-3-21-14-8-6-13(7-9-14)16-12(2)23-17(20-19-16)18-11-15-5-4-10-22-15/h4-11,19H,3H2,1-2H3
InChIKeyBOGJKXRZDGWAAA-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.09
Rot. Bonds4

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

N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(furan-2-yl)methanimine (PubChem CID 5008744) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(furan-2-yl)methanimine.

Molecular Properties

Compound NameN-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(furan-2-yl)methanimine
PubChem CID5008744
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC NameN-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(furan-2-yl)methanimine
SMILESCCOc1ccc(C2=C(C)SC(N=Cc3ccco3)=NN2)cc1
InChIInChI=1S/C17H17N3O2S/c1-3-21-14-8-6-13(7-9-14)16-12(2)23-17(20-19-16)18-11-15-5-4-10-22-15/h4-11,19H,3H2,1-2H3
InChIKeyBOGJKXRZDGWAAA-UHFFFAOYSA-N
XLogP4.09
TPSA59.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(furan-2-yl)methanimine?
The IUPAC name of N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(furan-2-yl)methanimine (CID 5008744) is N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(furan-2-yl)methanimine.
What is the SMILES notation for N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(furan-2-yl)methanimine?
The canonical SMILES for N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(furan-2-yl)methanimine is CCOc1ccc(C2=C(C)SC(N=Cc3ccco3)=NN2)cc1.
What is the InChIKey of N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(furan-2-yl)methanimine?
The InChIKey is BOGJKXRZDGWAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-3-21-14-8-6-13(7-9-14)16-12(2)23-17(20-19-16)18-11-15-5-4-10-22-15/h4-11,19H,3H2,1-2H3.
What are the key properties of N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(furan-2-yl)methanimine?
N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(furan-2-yl)methanimine has a molecular weight of 327.41 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-ethoxyphenyl)-6-methyl-4H-1,3,4-thiadiazin-2-yl]-1-(furan-2-yl)methanimine is sourced from PubChem (CID 5008744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).