[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(3-methylsulfinylphenyl)ethylidene]propanehydrazonate

C22H26N6O3S — CID 121388726

IUPAC[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(3-methylsulfinylphenyl)ethylidene]propanehydrazonate
SMILESCC/C(=N\N=C(/C)c1cccc(S(C)=O)c1)OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C22H26N6O3S/c1-6-21(24-23-16(3)17-10-8-11-18(13-17)32(5)30)31-14-19-15(2)9-7-12-20(19)28-22(29)27(4)25-26-28/h7-13H,6,14H2,1-5H3/b23-16+,24-21+
InChIKeyYYEXXRDGWADZKI-RCQQXULQSA-N
MW454.56 g/mol
LogP2.76
Rot. Bonds7

About [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(3-methylsulfinylphenyl)ethylidene]propanehydrazonate

[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(3-methylsulfinylphenyl)ethylidene]propanehydrazonate (PubChem CID 121388726) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(3-methylsulfinylphenyl)ethylidene]propanehydrazonate.

Molecular Properties

Compound Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(3-methylsulfinylphenyl)ethylidene]propanehydrazonate
PubChem CID121388726
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(3-methylsulfinylphenyl)ethylidene]propanehydrazonate
SMILESCC/C(=N\N=C(/C)c1cccc(S(C)=O)c1)OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C22H26N6O3S/c1-6-21(24-23-16(3)17-10-8-11-18(13-17)32(5)30)31-14-19-15(2)9-7-12-20(19)28-22(29)27(4)25-26-28/h7-13H,6,14H2,1-5H3/b23-16+,24-21+
InChIKeyYYEXXRDGWADZKI-RCQQXULQSA-N
XLogP2.76
TPSA103.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(3-methylsulfinylphenyl)ethylidene]propanehydrazonate?
The IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(3-methylsulfinylphenyl)ethylidene]propanehydrazonate (CID 121388726) is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(3-methylsulfinylphenyl)ethylidene]propanehydrazonate.
What is the SMILES notation for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(3-methylsulfinylphenyl)ethylidene]propanehydrazonate?
The canonical SMILES for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(3-methylsulfinylphenyl)ethylidene]propanehydrazonate is CC/C(=N\N=C(/C)c1cccc(S(C)=O)c1)OCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(3-methylsulfinylphenyl)ethylidene]propanehydrazonate?
The InChIKey is YYEXXRDGWADZKI-RCQQXULQSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-6-21(24-23-16(3)17-10-8-11-18(13-17)32(5)30)31-14-19-15(2)9-7-12-20(19)28-22(29)27(4)25-26-28/h7-13H,6,14H2,1-5H3/b23-16+,24-21+.
What are the key properties of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(3-methylsulfinylphenyl)ethylidene]propanehydrazonate?
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(3-methylsulfinylphenyl)ethylidene]propanehydrazonate has a molecular weight of 454.56 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(3-methylsulfinylphenyl)ethylidene]propanehydrazonate is sourced from PubChem (CID 121388726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).