ethyl 3-[5-[3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-oxazol-5-yl)prop-2-enylidene]-2-methyl-4,6-dioxo-1,3-dioxan-2-yl]propanoate

C18H21NO8S — CID 136503627

IUPACethyl 3-[5-[3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-oxazol-5-yl)prop-2-enylidene]-2-methyl-4,6-dioxo-1,3-dioxan-2-yl]propanoate
SMILESCCOC(=O)CCC1(C)OC(=O)C(=CC=Cc2oc(=S)n(CC)c2O)C(=O)O1
InChIInChI=1S/C18H21NO8S/c1-4-19-14(21)12(25-17(19)28)8-6-7-11-15(22)26-18(3,27-16(11)23)10-9-13(20)24-5-2/h6-8,21H,4-5,9-10H2,1-3H3/b8-6?,11-7-
InChIKeyFCHZEOGRWGEWKG-RVICAJJDSA-N
MW411.43 g/mol
LogP2.64
Rot. Bonds7

About ethyl 3-[5-[3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-oxazol-5-yl)prop-2-enylidene]-2-methyl-4,6-dioxo-1,3-dioxan-2-yl]propanoate

ethyl 3-[5-[3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-oxazol-5-yl)prop-2-enylidene]-2-methyl-4,6-dioxo-1,3-dioxan-2-yl]propanoate (PubChem CID 136503627) has the molecular formula C18H21NO8S and a molecular weight of 411.43 g/mol. Its IUPAC name is ethyl 3-[5-[3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-oxazol-5-yl)prop-2-enylidene]-2-methyl-4,6-dioxo-1,3-dioxan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-oxazol-5-yl)prop-2-enylidene]-2-methyl-4,6-dioxo-1,3-dioxan-2-yl]propanoate
PubChem CID136503627
Molecular FormulaC18H21NO8S
Molecular Weight411.43 g/mol
Exact Mass411.10
IUPAC Nameethyl 3-[5-[3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-oxazol-5-yl)prop-2-enylidene]-2-methyl-4,6-dioxo-1,3-dioxan-2-yl]propanoate
SMILESCCOC(=O)CCC1(C)OC(=O)C(=CC=Cc2oc(=S)n(CC)c2O)C(=O)O1
InChIInChI=1S/C18H21NO8S/c1-4-19-14(21)12(25-17(19)28)8-6-7-11-15(22)26-18(3,27-16(11)23)10-9-13(20)24-5-2/h6-8,21H,4-5,9-10H2,1-3H3/b8-6?,11-7-
InChIKeyFCHZEOGRWGEWKG-RVICAJJDSA-N
XLogP2.64
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 3-[5-[3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-oxazol-5-yl)prop-2-enylidene]-2-methyl-4,6-dioxo-1,3-dioxan-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-oxazol-5-yl)prop-2-enylidene]-2-methyl-4,6-dioxo-1,3-dioxan-2-yl]propanoate?
The IUPAC name of ethyl 3-[5-[3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-oxazol-5-yl)prop-2-enylidene]-2-methyl-4,6-dioxo-1,3-dioxan-2-yl]propanoate (CID 136503627) is ethyl 3-[5-[3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-oxazol-5-yl)prop-2-enylidene]-2-methyl-4,6-dioxo-1,3-dioxan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-[3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-oxazol-5-yl)prop-2-enylidene]-2-methyl-4,6-dioxo-1,3-dioxan-2-yl]propanoate?
The canonical SMILES for ethyl 3-[5-[3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-oxazol-5-yl)prop-2-enylidene]-2-methyl-4,6-dioxo-1,3-dioxan-2-yl]propanoate is CCOC(=O)CCC1(C)OC(=O)C(=CC=Cc2oc(=S)n(CC)c2O)C(=O)O1.
What is the InChIKey of ethyl 3-[5-[3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-oxazol-5-yl)prop-2-enylidene]-2-methyl-4,6-dioxo-1,3-dioxan-2-yl]propanoate?
The InChIKey is FCHZEOGRWGEWKG-RVICAJJDSA-N. The full InChI is InChI=1S/C18H21NO8S/c1-4-19-14(21)12(25-17(19)28)8-6-7-11-15(22)26-18(3,27-16(11)23)10-9-13(20)24-5-2/h6-8,21H,4-5,9-10H2,1-3H3/b8-6?,11-7-.
What are the key properties of ethyl 3-[5-[3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-oxazol-5-yl)prop-2-enylidene]-2-methyl-4,6-dioxo-1,3-dioxan-2-yl]propanoate?
ethyl 3-[5-[3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-oxazol-5-yl)prop-2-enylidene]-2-methyl-4,6-dioxo-1,3-dioxan-2-yl]propanoate has a molecular weight of 411.43 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-oxazol-5-yl)prop-2-enylidene]-2-methyl-4,6-dioxo-1,3-dioxan-2-yl]propanoate is sourced from PubChem (CID 136503627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).