ethyl 5-[1,1-bis(ethylsulfanyl)-3-oxo-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate

C19H23NO4S2 — CID 102230119

IUPACethyl 5-[1,1-bis(ethylsulfanyl)-3-oxo-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1N=COC1C(C(=O)c1ccccc1)=C(SCC)SCC
InChIInChI=1S/C19H23NO4S2/c1-4-23-18(22)15-17(24-12-20-15)14(19(25-5-2)26-6-3)16(21)13-10-8-7-9-11-13/h7-12,15,17H,4-6H2,1-3H3
InChIKeyLRLLIDFTTXMIIX-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.95
Rot. Bonds9

About ethyl 5-[1,1-bis(ethylsulfanyl)-3-oxo-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate

ethyl 5-[1,1-bis(ethylsulfanyl)-3-oxo-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 102230119) has the molecular formula C19H23NO4S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is ethyl 5-[1,1-bis(ethylsulfanyl)-3-oxo-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1,1-bis(ethylsulfanyl)-3-oxo-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID102230119
Molecular FormulaC19H23NO4S2
Molecular Weight393.53 g/mol
Exact Mass393.11
IUPAC Nameethyl 5-[1,1-bis(ethylsulfanyl)-3-oxo-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1N=COC1C(C(=O)c1ccccc1)=C(SCC)SCC
InChIInChI=1S/C19H23NO4S2/c1-4-23-18(22)15-17(24-12-20-15)14(19(25-5-2)26-6-3)16(21)13-10-8-7-9-11-13/h7-12,15,17H,4-6H2,1-3H3
InChIKeyLRLLIDFTTXMIIX-UHFFFAOYSA-N
XLogP3.95
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.95
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 5-[1,1-bis(ethylsulfanyl)-3-oxo-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-[1,1-bis(ethylsulfanyl)-3-oxo-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 102230119) is ethyl 5-[1,1-bis(ethylsulfanyl)-3-oxo-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[1,1-bis(ethylsulfanyl)-3-oxo-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-[1,1-bis(ethylsulfanyl)-3-oxo-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOC(=O)C1N=COC1C(C(=O)c1ccccc1)=C(SCC)SCC.
What is the InChIKey of ethyl 5-[1,1-bis(ethylsulfanyl)-3-oxo-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is LRLLIDFTTXMIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S2/c1-4-23-18(22)15-17(24-12-20-15)14(19(25-5-2)26-6-3)16(21)13-10-8-7-9-11-13/h7-12,15,17H,4-6H2,1-3H3.
What are the key properties of ethyl 5-[1,1-bis(ethylsulfanyl)-3-oxo-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
ethyl 5-[1,1-bis(ethylsulfanyl)-3-oxo-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1,1-bis(ethylsulfanyl)-3-oxo-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 102230119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).