ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-sulfanylidenepropanoate

C14H15N3O4S — CID 18531216

IUPACethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-sulfanylidenepropanoate
SMILESCCOC(=O)/C(C(N)=S)=C1\NN=C(c2ccc(OC)cc2)O1
InChIInChI=1S/C14H15N3O4S/c1-3-20-14(18)10(11(15)22)13-17-16-12(21-13)8-4-6-9(19-2)7-5-8/h4-7,17H,3H2,1-2H3,(H2,15,22)/b13-10+
InChIKeyIRUJPUUGIJJQHL-JLHYYAGUSA-N
MW321.36 g/mol
LogP1.04
Rot. Bonds5

About ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-sulfanylidenepropanoate

ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-sulfanylidenepropanoate (PubChem CID 18531216) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-sulfanylidenepropanoate.

Molecular Properties

Compound Nameethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-sulfanylidenepropanoate
PubChem CID18531216
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Nameethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-sulfanylidenepropanoate
SMILESCCOC(=O)/C(C(N)=S)=C1\NN=C(c2ccc(OC)cc2)O1
InChIInChI=1S/C14H15N3O4S/c1-3-20-14(18)10(11(15)22)13-17-16-12(21-13)8-4-6-9(19-2)7-5-8/h4-7,17H,3H2,1-2H3,(H2,15,22)/b13-10+
InChIKeyIRUJPUUGIJJQHL-JLHYYAGUSA-N
XLogP1.04
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-sulfanylidenepropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-sulfanylidenepropanoate?
The IUPAC name of ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-sulfanylidenepropanoate (CID 18531216) is ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-sulfanylidenepropanoate.
What is the SMILES notation for ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-sulfanylidenepropanoate?
The canonical SMILES for ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-sulfanylidenepropanoate is CCOC(=O)/C(C(N)=S)=C1\NN=C(c2ccc(OC)cc2)O1.
What is the InChIKey of ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-sulfanylidenepropanoate?
The InChIKey is IRUJPUUGIJJQHL-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-3-20-14(18)10(11(15)22)13-17-16-12(21-13)8-4-6-9(19-2)7-5-8/h4-7,17H,3H2,1-2H3,(H2,15,22)/b13-10+.
What are the key properties of ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-sulfanylidenepropanoate?
ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-sulfanylidenepropanoate has a molecular weight of 321.36 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-sulfanylidenepropanoate is sourced from PubChem (CID 18531216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).