ethyl (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate

C18H21NO4S — CID 126016075

IUPACethyl (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(C)cc(C)cc2C)C1=O
InChIInChI=1S/C18H21NO4S/c1-6-23-17(21)13(5)19-16(20)15(24-18(19)22)9-14-11(3)7-10(2)8-12(14)4/h7-9,13H,6H2,1-5H3/b15-9+/t13-/m1/s1
InChIKeyAJHALWDLYQXAIX-GULXKOIASA-N
MW347.44 g/mol
LogP3.60
Rot. Bonds4

About ethyl (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate

ethyl (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126016075) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
PubChem CID126016075
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Nameethyl (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(C)cc(C)cc2C)C1=O
InChIInChI=1S/C18H21NO4S/c1-6-23-17(21)13(5)19-16(20)15(24-18(19)22)9-14-11(3)7-10(2)8-12(14)4/h7-9,13H,6H2,1-5H3/b15-9+/t13-/m1/s1
InChIKeyAJHALWDLYQXAIX-GULXKOIASA-N
XLogP3.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 7296882
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)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 40989439
ethyl 2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6067220
ethyl (2R)-2-[5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209649
ethyl 2-[5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 5000448
ethyl 2-[(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6517648
ethyl (2S)-2-[(5E)-5-[(2,4-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209745
ethyl 2-[(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 22778762
(5E)-3-ethyl-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126076971
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 (2S)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 40853295

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of ethyl (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate (CID 126016075) is ethyl (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for ethyl (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(C)cc(C)cc2C)C1=O.
What is the InChIKey of ethyl (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is AJHALWDLYQXAIX-GULXKOIASA-N. The full InChI is InChI=1S/C18H21NO4S/c1-6-23-17(21)13(5)19-16(20)15(24-18(19)22)9-14-11(3)7-10(2)8-12(14)4/h7-9,13H,6H2,1-5H3/b15-9+/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
ethyl (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 347.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126016075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).