ethyl 2-[4-[2-(diethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]acetate

C12H19N3O5S — CID 142694573

IUPACethyl 2-[4-[2-(diethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]acetate
SMILESCCOC(=O)Cn1sc(=O)n(CC(=O)N(CC)CC)c1=O
InChIInChI=1S/C12H19N3O5S/c1-4-13(5-2)9(16)7-14-11(18)15(21-12(14)19)8-10(17)20-6-3/h4-8H2,1-3H3
InChIKeyQVXZTFDUEVVFEX-UHFFFAOYSA-N
MW317.37 g/mol
LogP-0.50
Rot. Bonds7

About ethyl 2-[4-[2-(diethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]acetate

ethyl 2-[4-[2-(diethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]acetate (PubChem CID 142694573) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is ethyl 2-[4-[2-(diethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(diethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]acetate
PubChem CID142694573
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Nameethyl 2-[4-[2-(diethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]acetate
SMILESCCOC(=O)Cn1sc(=O)n(CC(=O)N(CC)CC)c1=O
InChIInChI=1S/C12H19N3O5S/c1-4-13(5-2)9(16)7-14-11(18)15(21-12(14)19)8-10(17)20-6-3/h4-8H2,1-3H3
InChIKeyQVXZTFDUEVVFEX-UHFFFAOYSA-N
XLogP-0.50
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(diethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-(diethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]acetate (CID 142694573) is ethyl 2-[4-[2-(diethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(diethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-(diethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]acetate is CCOC(=O)Cn1sc(=O)n(CC(=O)N(CC)CC)c1=O.
What is the InChIKey of ethyl 2-[4-[2-(diethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]acetate?
The InChIKey is QVXZTFDUEVVFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-4-13(5-2)9(16)7-14-11(18)15(21-12(14)19)8-10(17)20-6-3/h4-8H2,1-3H3.
What are the key properties of ethyl 2-[4-[2-(diethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]acetate?
ethyl 2-[4-[2-(diethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]acetate has a molecular weight of 317.37 g/mol, XLogP of -0.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(diethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]acetate is sourced from PubChem (CID 142694573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).