ethyl (2R)-2-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C23H31NO5S — CID 40989439

IUPACethyl (2R)-2-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C23H31NO5S/c1-9-29-20(27)13(2)24-19(26)17(30-21(24)28)12-14-10-15(22(3,4)5)18(25)16(11-14)23(6,7)8/h10-13,25H,9H2,1-8H3/b17-12+/t13-/m1/s1
InChIKeyCKCFEFKKKYJUEU-LVLBFHFTSA-N
MW433.57 g/mol
LogP4.98
Rot. Bonds4

About ethyl (2R)-2-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

ethyl (2R)-2-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 40989439) has the molecular formula C23H31NO5S and a molecular weight of 433.57 g/mol. Its IUPAC name is ethyl (2R)-2-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID40989439
Molecular FormulaC23H31NO5S
Molecular Weight433.57 g/mol
Exact Mass433.19
IUPAC Nameethyl (2R)-2-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C23H31NO5S/c1-9-29-20(27)13(2)24-19(26)17(30-21(24)28)12-14-10-15(22(3,4)5)18(25)16(11-14)23(6,7)8/h10-13,25H,9H2,1-8H3/b17-12+/t13-/m1/s1
InChIKeyCKCFEFKKKYJUEU-LVLBFHFTSA-N
XLogP4.98
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 40853295
ethyl 2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6509623
4-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6109825
ethyl (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 126016075
ethyl (2S)-2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 7296882
ethyl 2-[(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6517648
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220422
ethyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017282
ethyl (2R)-2-[(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209637
ethyl 2-[(5E)-5-[[3,5-dichloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6393470
ethyl (2S)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126020763
ethyl (2R)-2-[(5E)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1229383

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of ethyl (2R)-2-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 40989439) is ethyl (2R)-2-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for ethyl (2R)-2-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.
What is the InChIKey of ethyl (2R)-2-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is CKCFEFKKKYJUEU-LVLBFHFTSA-N. The full InChI is InChI=1S/C23H31NO5S/c1-9-29-20(27)13(2)24-19(26)17(30-21(24)28)12-14-10-15(22(3,4)5)18(25)16(11-14)23(6,7)8/h10-13,25H,9H2,1-8H3/b17-12+/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
ethyl (2R)-2-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 433.57 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 40989439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).