ethyl 2-(3-methyl-5-phenyl-1,3,4-oxadiazol-2-ylidene)-2-(4-oxo-1,3-thiazol-2-yl)acetate

C16H15N3O4S — CID 3577910

IUPACethyl 2-(3-methyl-5-phenyl-1,3,4-oxadiazol-2-ylidene)-2-(4-oxo-1,3-thiazol-2-yl)acetate
SMILESCCOC(=O)C(C1=NC(=O)CS1)=C1OC(c2ccccc2)=NN1C
InChIInChI=1S/C16H15N3O4S/c1-3-22-16(21)12(14-17-11(20)9-24-14)15-19(2)18-13(23-15)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
InChIKeyLQUJFEVRIVVWNE-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.76
Rot. Bonds4

About ethyl 2-(3-methyl-5-phenyl-1,3,4-oxadiazol-2-ylidene)-2-(4-oxo-1,3-thiazol-2-yl)acetate

ethyl 2-(3-methyl-5-phenyl-1,3,4-oxadiazol-2-ylidene)-2-(4-oxo-1,3-thiazol-2-yl)acetate (PubChem CID 3577910) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is ethyl 2-(3-methyl-5-phenyl-1,3,4-oxadiazol-2-ylidene)-2-(4-oxo-1,3-thiazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-5-phenyl-1,3,4-oxadiazol-2-ylidene)-2-(4-oxo-1,3-thiazol-2-yl)acetate
PubChem CID3577910
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Nameethyl 2-(3-methyl-5-phenyl-1,3,4-oxadiazol-2-ylidene)-2-(4-oxo-1,3-thiazol-2-yl)acetate
SMILESCCOC(=O)C(C1=NC(=O)CS1)=C1OC(c2ccccc2)=NN1C
InChIInChI=1S/C16H15N3O4S/c1-3-22-16(21)12(14-17-11(20)9-24-14)15-19(2)18-13(23-15)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
InChIKeyLQUJFEVRIVVWNE-UHFFFAOYSA-N
XLogP1.76
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-5-phenyl-1,3,4-oxadiazol-2-ylidene)-2-(4-oxo-1,3-thiazol-2-yl)acetate?
The IUPAC name of ethyl 2-(3-methyl-5-phenyl-1,3,4-oxadiazol-2-ylidene)-2-(4-oxo-1,3-thiazol-2-yl)acetate (CID 3577910) is ethyl 2-(3-methyl-5-phenyl-1,3,4-oxadiazol-2-ylidene)-2-(4-oxo-1,3-thiazol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(3-methyl-5-phenyl-1,3,4-oxadiazol-2-ylidene)-2-(4-oxo-1,3-thiazol-2-yl)acetate?
The canonical SMILES for ethyl 2-(3-methyl-5-phenyl-1,3,4-oxadiazol-2-ylidene)-2-(4-oxo-1,3-thiazol-2-yl)acetate is CCOC(=O)C(C1=NC(=O)CS1)=C1OC(c2ccccc2)=NN1C.
What is the InChIKey of ethyl 2-(3-methyl-5-phenyl-1,3,4-oxadiazol-2-ylidene)-2-(4-oxo-1,3-thiazol-2-yl)acetate?
The InChIKey is LQUJFEVRIVVWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-3-22-16(21)12(14-17-11(20)9-24-14)15-19(2)18-13(23-15)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 2-(3-methyl-5-phenyl-1,3,4-oxadiazol-2-ylidene)-2-(4-oxo-1,3-thiazol-2-yl)acetate?
ethyl 2-(3-methyl-5-phenyl-1,3,4-oxadiazol-2-ylidene)-2-(4-oxo-1,3-thiazol-2-yl)acetate has a molecular weight of 345.38 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-5-phenyl-1,3,4-oxadiazol-2-ylidene)-2-(4-oxo-1,3-thiazol-2-yl)acetate is sourced from PubChem (CID 3577910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).