ethyl 3-oxo-3-[(2S)-2-[(2-prop-2-enoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanoate

C18H23NO5S — CID 67862358

IUPACethyl 3-oxo-3-[(2S)-2-[(2-prop-2-enoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanoate
SMILESC=CCOc1ccccc1OC[C@@H]1SCCN1C(=O)CC(=O)OCC
InChIInChI=1S/C18H23NO5S/c1-3-10-23-14-7-5-6-8-15(14)24-13-17-19(9-11-25-17)16(20)12-18(21)22-4-2/h3,5-8,17H,1,4,9-13H2,2H3/t17-/m0/s1
InChIKeyFLADBMBOFGEANQ-KRWDZBQOSA-N
MW365.45 g/mol
LogP2.48
Rot. Bonds9

About ethyl 3-oxo-3-[(2S)-2-[(2-prop-2-enoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanoate

ethyl 3-oxo-3-[(2S)-2-[(2-prop-2-enoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanoate (PubChem CID 67862358) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is ethyl 3-oxo-3-[(2S)-2-[(2-prop-2-enoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[(2S)-2-[(2-prop-2-enoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanoate
PubChem CID67862358
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Nameethyl 3-oxo-3-[(2S)-2-[(2-prop-2-enoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanoate
SMILESC=CCOc1ccccc1OC[C@@H]1SCCN1C(=O)CC(=O)OCC
InChIInChI=1S/C18H23NO5S/c1-3-10-23-14-7-5-6-8-15(14)24-13-17-19(9-11-25-17)16(20)12-18(21)22-4-2/h3,5-8,17H,1,4,9-13H2,2H3/t17-/m0/s1
InChIKeyFLADBMBOFGEANQ-KRWDZBQOSA-N
XLogP2.48
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-[(2S)-2-[(2-prop-2-enoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of ethyl 3-oxo-3-[(2S)-2-[(2-prop-2-enoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanoate (CID 67862358) is ethyl 3-oxo-3-[(2S)-2-[(2-prop-2-enoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[(2S)-2-[(2-prop-2-enoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[(2S)-2-[(2-prop-2-enoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanoate is C=CCOc1ccccc1OC[C@@H]1SCCN1C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-oxo-3-[(2S)-2-[(2-prop-2-enoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is FLADBMBOFGEANQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-3-10-23-14-7-5-6-8-15(14)24-13-17-19(9-11-25-17)16(20)12-18(21)22-4-2/h3,5-8,17H,1,4,9-13H2,2H3/t17-/m0/s1.
What are the key properties of ethyl 3-oxo-3-[(2S)-2-[(2-prop-2-enoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanoate?
ethyl 3-oxo-3-[(2S)-2-[(2-prop-2-enoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 365.45 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[(2S)-2-[(2-prop-2-enoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 67862358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).