ethyl (Z)-3-hydroxy-2-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]but-2-enoate

C14H14N4O4S — CID 135493479

IUPACethyl (Z)-3-hydroxy-2-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(-c2n[nH]c(=S)o2)cc1)=C(\C)O
InChIInChI=1S/C14H14N4O4S/c1-3-21-13(20)11(8(2)19)16-15-10-6-4-9(5-7-10)12-17-18-14(23)22-12/h4-7,19H,3H2,1-2H3,(H,18,23)/b11-8-,16-15+
InChIKeyJCDWQEGQUWGHMQ-BEVTXSIGSA-N
MW334.36 g/mol
LogP3.84
Rot. Bonds5

About ethyl (Z)-3-hydroxy-2-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]but-2-enoate

ethyl (Z)-3-hydroxy-2-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]but-2-enoate (PubChem CID 135493479) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is ethyl (Z)-3-hydroxy-2-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-hydroxy-2-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]but-2-enoate
PubChem CID135493479
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC Nameethyl (Z)-3-hydroxy-2-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(-c2n[nH]c(=S)o2)cc1)=C(\C)O
InChIInChI=1S/C14H14N4O4S/c1-3-21-13(20)11(8(2)19)16-15-10-6-4-9(5-7-10)12-17-18-14(23)22-12/h4-7,19H,3H2,1-2H3,(H,18,23)/b11-8-,16-15+
InChIKeyJCDWQEGQUWGHMQ-BEVTXSIGSA-N
XLogP3.84
TPSA113.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-hydroxy-2-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]but-2-enoate?
The IUPAC name of ethyl (Z)-3-hydroxy-2-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]but-2-enoate (CID 135493479) is ethyl (Z)-3-hydroxy-2-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-hydroxy-2-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-hydroxy-2-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]but-2-enoate is CCOC(=O)C(/N=N/c1ccc(-c2n[nH]c(=S)o2)cc1)=C(\C)O.
What is the InChIKey of ethyl (Z)-3-hydroxy-2-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]but-2-enoate?
The InChIKey is JCDWQEGQUWGHMQ-BEVTXSIGSA-N. The full InChI is InChI=1S/C14H14N4O4S/c1-3-21-13(20)11(8(2)19)16-15-10-6-4-9(5-7-10)12-17-18-14(23)22-12/h4-7,19H,3H2,1-2H3,(H,18,23)/b11-8-,16-15+.
What are the key properties of ethyl (Z)-3-hydroxy-2-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]but-2-enoate?
ethyl (Z)-3-hydroxy-2-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]but-2-enoate has a molecular weight of 334.36 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-hydroxy-2-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]but-2-enoate is sourced from PubChem (CID 135493479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).