[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

C23H22N4O5S — CID 152717715

IUPAC[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
SMILESCCc1cc(/C(=N/c2ccc(-c3noc(C)n3)cc2)C(=NC(=O)O)SC)cc2c1OCOC2
InChIInChI=1S/C23H22N4O5S/c1-4-14-9-16(10-17-11-30-12-31-20(14)17)19(22(33-3)26-23(28)29)25-18-7-5-15(6-8-18)21-24-13(2)32-27-21/h5-10H,4,11-12H2,1-3H3,(H,28,29)/b25-19-,26-22?
InChIKeyZUYNWMZYDSEKSQ-OLNWEDNXSA-N
MW466.52 g/mol
LogP5.03
Rot. Bonds5

About [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

[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 (PubChem CID 152717715) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID152717715
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Name[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
SMILESCCc1cc(/C(=N/c2ccc(-c3noc(C)n3)cc2)C(=NC(=O)O)SC)cc2c1OCOC2
InChIInChI=1S/C23H22N4O5S/c1-4-14-9-16(10-17-11-30-12-31-20(14)17)19(22(33-3)26-23(28)29)25-18-7-5-15(6-8-18)21-24-13(2)32-27-21/h5-10H,4,11-12H2,1-3H3,(H,28,29)/b25-19-,26-22?
InChIKeyZUYNWMZYDSEKSQ-OLNWEDNXSA-N
XLogP5.03
TPSA119.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 55.03
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

[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-[3-hydroxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
CID 59516934
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-[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
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
CID 140522168
CID 140522168
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50778268
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55842265
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18100022
amino-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]carbamic acid
CID 69491439
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] acetate
CID 154709033

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCc1cc(/C(=N/c2ccc(-c3noc(C)n3)cc2)C(=NC(=O)O)SC)cc2c1OCOC2.
What is the InChIKey of [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?
The InChIKey is ZUYNWMZYDSEKSQ-OLNWEDNXSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-4-14-9-16(10-17-11-30-12-31-20(14)17)19(22(33-3)26-23(28)29)25-18-7-5-15(6-8-18)21-24-13(2)32-27-21/h5-10H,4,11-12H2,1-3H3,(H,28,29)/b25-19-,26-22?.
What are the key properties of [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?
[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 has a molecular weight of 466.52 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 152717715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).