diethyl 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedioate

C14H19N3O5S — CID 3603966

IUPACdiethyl 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1nnsc1N1CCOCC1)C(=O)OCC
InChIInChI=1S/C14H19N3O5S/c1-3-21-13(18)10(14(19)22-4-2)9-11-12(23-16-15-11)17-5-7-20-8-6-17/h9H,3-8H2,1-2H3
InChIKeyYCOGDGJPKCGGJP-UHFFFAOYSA-N
MW341.39 g/mol
LogP0.88
Rot. Bonds6

About diethyl 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedioate

diethyl 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedioate (PubChem CID 3603966) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is diethyl 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedioate
PubChem CID3603966
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Namediethyl 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1nnsc1N1CCOCC1)C(=O)OCC
InChIInChI=1S/C14H19N3O5S/c1-3-21-13(18)10(14(19)22-4-2)9-11-12(23-16-15-11)17-5-7-20-8-6-17/h9H,3-8H2,1-2H3
InChIKeyYCOGDGJPKCGGJP-UHFFFAOYSA-N
XLogP0.88
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedioate (CID 3603966) is diethyl 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedioate is CCOC(=O)C(=Cc1nnsc1N1CCOCC1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedioate?
The InChIKey is YCOGDGJPKCGGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-3-21-13(18)10(14(19)22-4-2)9-11-12(23-16-15-11)17-5-7-20-8-6-17/h9H,3-8H2,1-2H3.
What are the key properties of diethyl 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedioate?
diethyl 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedioate has a molecular weight of 341.39 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedioate is sourced from PubChem (CID 3603966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).