[2-[3-methoxy-5-(methoxymethyl)phenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-1-methylsulfanylethylidene]carbamic acid

C22H22N4O5S — CID 162076938

IUPAC[2-[3-methoxy-5-(methoxymethyl)phenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-1-methylsulfanylethylidene]carbamic acid
SMILESCOCc1cc(OC)cc(/C(=N/c2ccc(-c3noc(C)n3)cc2)C(=NC(=O)O)SC)c1
InChIInChI=1S/C22H22N4O5S/c1-13-23-20(26-31-13)15-5-7-17(8-6-15)24-19(21(32-4)25-22(27)28)16-9-14(12-29-2)10-18(11-16)30-3/h5-11H,12H2,1-4H3,(H,27,28)/b24-19-,25-21?
InChIKeyZBVDQJVAOVWQCD-CSDJCDMBSA-N
MW454.51 g/mol
LogP4.76
Rot. Bonds7

About [2-[3-methoxy-5-(methoxymethyl)phenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-1-methylsulfanylethylidene]carbamic acid

[2-[3-methoxy-5-(methoxymethyl)phenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-1-methylsulfanylethylidene]carbamic acid (PubChem CID 162076938) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is [2-[3-methoxy-5-(methoxymethyl)phenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-1-methylsulfanylethylidene]carbamic acid.

Molecular Properties

Compound Name[2-[3-methoxy-5-(methoxymethyl)phenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-1-methylsulfanylethylidene]carbamic acid
PubChem CID162076938
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name[2-[3-methoxy-5-(methoxymethyl)phenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-1-methylsulfanylethylidene]carbamic acid
SMILESCOCc1cc(OC)cc(/C(=N/c2ccc(-c3noc(C)n3)cc2)C(=NC(=O)O)SC)c1
InChIInChI=1S/C22H22N4O5S/c1-13-23-20(26-31-13)15-5-7-17(8-6-15)24-19(21(32-4)25-22(27)28)16-9-14(12-29-2)10-18(11-16)30-3/h5-11H,12H2,1-4H3,(H,27,28)/b24-19-,25-21?
InChIKeyZBVDQJVAOVWQCD-CSDJCDMBSA-N
XLogP4.76
TPSA119.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (1Z)-2-[3-ethoxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
CID 59516901
methyl (1Z)-2-[3-hydroxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
CID 59516934
[2-(8-ethyl-4H-1,3-benzodioxin-6-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-1-methylsulfanylethylidene]carbamic acid
CID 152717715
methyl 2-[3,4-dimethoxy-5-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
CID 87267681
methyl (1Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
CID 59517416
2-[3-methoxy-5-(methoxymethyl)phenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetonitrile
CID 59516906
methyl (1Z)-2-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-fluorophenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
CID 59517069
CID 140522168
CID 140522168
methyl 2-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-fluoro-5-methoxyphenyl]-N-(methoxymethoxymethyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
CID 147820182
(3-methoxyphenyl)-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane
CID 161247242
N-[(4-methoxyphenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 158675656
2-(3-methoxyphenyl)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone
CID 53041871

Frequently Asked Questions

What is the IUPAC name of [2-[3-methoxy-5-(methoxymethyl)phenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-1-methylsulfanylethylidene]carbamic acid?
The IUPAC name of [2-[3-methoxy-5-(methoxymethyl)phenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-1-methylsulfanylethylidene]carbamic acid (CID 162076938) is [2-[3-methoxy-5-(methoxymethyl)phenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-1-methylsulfanylethylidene]carbamic acid.
What is the SMILES notation for [2-[3-methoxy-5-(methoxymethyl)phenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-1-methylsulfanylethylidene]carbamic acid?
The canonical SMILES for [2-[3-methoxy-5-(methoxymethyl)phenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-1-methylsulfanylethylidene]carbamic acid is COCc1cc(OC)cc(/C(=N/c2ccc(-c3noc(C)n3)cc2)C(=NC(=O)O)SC)c1.
What is the InChIKey of [2-[3-methoxy-5-(methoxymethyl)phenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-1-methylsulfanylethylidene]carbamic acid?
The InChIKey is ZBVDQJVAOVWQCD-CSDJCDMBSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-13-23-20(26-31-13)15-5-7-17(8-6-15)24-19(21(32-4)25-22(27)28)16-9-14(12-29-2)10-18(11-16)30-3/h5-11H,12H2,1-4H3,(H,27,28)/b24-19-,25-21?.
What are the key properties of [2-[3-methoxy-5-(methoxymethyl)phenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-1-methylsulfanylethylidene]carbamic acid?
[2-[3-methoxy-5-(methoxymethyl)phenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-1-methylsulfanylethylidene]carbamic acid has a molecular weight of 454.51 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-methoxy-5-(methoxymethyl)phenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-1-methylsulfanylethylidene]carbamic acid is sourced from PubChem (CID 162076938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).