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

C21H20N4O5S — CID 59516934

IUPACmethyl (1Z)-2-[3-hydroxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(-c2noc(C)n2)cc1)c1cc(O)cc(CO)c1
InChIInChI=1S/C21H20N4O5S/c1-12-22-19(25-30-12)14-4-6-16(7-5-14)23-18(20(31-3)24-21(28)29-2)15-8-13(11-26)9-17(27)10-15/h4-10,26-27H,11H2,1-3H3/b23-18-,24-20-
InChIKeyXLBIZVKHLMVOLQ-URVJLDCDSA-N
MW440.48 g/mol
LogP3.89
Rot. Bonds5

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

methyl (1Z)-2-[3-hydroxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate (PubChem CID 59516934) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is methyl (1Z)-2-[3-hydroxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-[3-hydroxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
PubChem CID59516934
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Namemethyl (1Z)-2-[3-hydroxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(-c2noc(C)n2)cc1)c1cc(O)cc(CO)c1
InChIInChI=1S/C21H20N4O5S/c1-12-22-19(25-30-12)14-4-6-16(7-5-14)23-18(20(31-3)24-21(28)29-2)15-8-13(11-26)9-17(27)10-15/h4-10,26-27H,11H2,1-3H3/b23-18-,24-20-
InChIKeyXLBIZVKHLMVOLQ-URVJLDCDSA-N
XLogP3.89
TPSA130.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.89
H-Bond Donors ≤ 52
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-ethoxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
CID 59516901
[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 (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 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-[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
methyl 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]naphthalene-2-carboxylate
CID 58553629
N-methyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 47119130
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol
CID 159455674
N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide
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Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2-[3-hydroxy-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-hydroxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate (CID 59516934) is methyl (1Z)-2-[3-hydroxy-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-hydroxy-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-hydroxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate is COC(=O)/N=C(SC)/C(=N\c1ccc(-c2noc(C)n2)cc1)c1cc(O)cc(CO)c1.
What is the InChIKey of methyl (1Z)-2-[3-hydroxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate?
The InChIKey is XLBIZVKHLMVOLQ-URVJLDCDSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-12-22-19(25-30-12)14-4-6-16(7-5-14)23-18(20(31-3)24-21(28)29-2)15-8-13(11-26)9-17(27)10-15/h4-10,26-27H,11H2,1-3H3/b23-18-,24-20-.
What are the key properties of methyl (1Z)-2-[3-hydroxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate?
methyl (1Z)-2-[3-hydroxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate has a molecular weight of 440.48 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-2-[3-hydroxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate is sourced from PubChem (CID 59516934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).