methyl (1Z)-2-[3-ethoxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate

C23H24N4O5S — CID 59516901

IUPACmethyl (1Z)-2-[3-ethoxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
SMILESCCOc1cc(CO)cc(C(=N/c2ccc(-c3noc(C)n3)cc2)/C(=N/C(=O)OC)SC)c1
InChIInChI=1S/C23H24N4O5S/c1-5-31-19-11-15(13-28)10-17(12-19)20(22(33-4)26-23(29)30-3)25-18-8-6-16(7-9-18)21-24-14(2)32-27-21/h6-12,28H,5,13H2,1-4H3/b25-20-,26-22-
InChIKeySPCGTDWLJUMXCR-YEYJBICMSA-N
MW468.54 g/mol
LogP4.58
Rot. Bonds7

About methyl (1Z)-2-[3-ethoxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate

methyl (1Z)-2-[3-ethoxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate (PubChem CID 59516901) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is methyl (1Z)-2-[3-ethoxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-[3-ethoxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
PubChem CID59516901
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Namemethyl (1Z)-2-[3-ethoxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
SMILESCCOc1cc(CO)cc(C(=N/c2ccc(-c3noc(C)n3)cc2)/C(=N/C(=O)OC)SC)c1
InChIInChI=1S/C23H24N4O5S/c1-5-31-19-11-15(13-28)10-17(12-19)20(22(33-4)26-23(29)30-3)25-18-8-6-16(7-9-18)21-24-14(2)32-27-21/h6-12,28H,5,13H2,1-4H3/b25-20-,26-22-
InChIKeySPCGTDWLJUMXCR-YEYJBICMSA-N
XLogP4.58
TPSA119.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-hydroxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
CID 59516934
[2-[3-methoxy-5-(methoxymethyl)phenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-1-methylsulfanylethylidene]carbamic acid
CID 162076938
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
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
[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
N-methyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 47119130
methyl 2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanimidothioate
CID 59516937
N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide
CID 143877601
dimethyl 5-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 55390871
3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]benzamide
CID 55631453

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2-[3-ethoxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate?
The IUPAC name of methyl (1Z)-2-[3-ethoxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate (CID 59516901) is methyl (1Z)-2-[3-ethoxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-[3-ethoxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate?
The canonical SMILES for methyl (1Z)-2-[3-ethoxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate is CCOc1cc(CO)cc(C(=N/c2ccc(-c3noc(C)n3)cc2)/C(=N/C(=O)OC)SC)c1.
What is the InChIKey of methyl (1Z)-2-[3-ethoxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate?
The InChIKey is SPCGTDWLJUMXCR-YEYJBICMSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-5-31-19-11-15(13-28)10-17(12-19)20(22(33-4)26-23(29)30-3)25-18-8-6-16(7-9-18)21-24-14(2)32-27-21/h6-12,28H,5,13H2,1-4H3/b25-20-,26-22-.
What are the key properties of methyl (1Z)-2-[3-ethoxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate?
methyl (1Z)-2-[3-ethoxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate has a molecular weight of 468.54 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-2-[3-ethoxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate is sourced from PubChem (CID 59516901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).