[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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Related Compounds

[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate
CID 153296970
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(2,3-dihydro-1H-inden-5-yl)ethylidene]propanehydrazonate
CID 142358729
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylidene]propanehydrazonate
CID 153296999
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1H-pyrazol-5-yl)ethylidene]propanehydrazonate
CID 153296920
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(3-phenylmethoxyiminobutan-2-ylidene)propanehydrazonate
CID 153296946
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[3-[(3-methylphenyl)methoxyimino]butan-2-ylidene]propanehydrazonate
CID 142358758
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanehydrazonate
CID 142358772
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1Z)-N-[1-(1-propa-1,2-dienylpyrazol-3-yl)ethylidene]propanehydrazonate
CID 172930002
1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411937
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N'-[1-(4-fluorophenyl)ethylideneamino]-N,N-dimethylcarbamimidate
CID 153296930
1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118279047
methyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate
CID 121388720

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).