tert-butyl 2-[(5Z)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate

C19H21NO5S — CID 17046998

IUPACtert-butyl 2-[(5Z)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESC=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C19H21NO5S/c1-5-10-24-14-8-6-13(7-9-14)11-15-17(22)20(18(23)26-15)12-16(21)25-19(2,3)4/h5-9,11H,1,10,12H2,2-4H3/b15-11-
InChIKeyCJPBLKZSGVGYFQ-PTNGSMBKSA-N
MW375.45 g/mol
LogP3.63
Rot. Bonds6

About tert-butyl 2-[(5Z)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate

tert-butyl 2-[(5Z)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 17046998) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is tert-butyl 2-[(5Z)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5Z)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID17046998
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Nametert-butyl 2-[(5Z)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESC=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C19H21NO5S/c1-5-10-24-14-8-6-13(7-9-14)11-15-17(22)20(18(23)26-15)12-16(21)25-19(2,3)4/h5-9,11H,1,10,12H2,2-4H3/b15-11-
InChIKeyCJPBLKZSGVGYFQ-PTNGSMBKSA-N
XLogP3.63
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 6490530
3-ethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4515584
tert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 3398362
tert-butyl 2-[(5Z)-5-[(4-cyanophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6087575
tert-butyl 2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 6385306
3-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 2011222
N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 2912574
tert-butyl 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490521
tert-butyl 2-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490507
tert-butyl 2-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490508
(5E)-3-benzyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2217499
tert-butyl 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 17046918

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5Z)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(5Z)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate (CID 17046998) is tert-butyl 2-[(5Z)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(5Z)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(5Z)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate is C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc1.
What is the InChIKey of tert-butyl 2-[(5Z)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is CJPBLKZSGVGYFQ-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-5-10-24-14-8-6-13(7-9-14)11-15-17(22)20(18(23)26-15)12-16(21)25-19(2,3)4/h5-9,11H,1,10,12H2,2-4H3/b15-11-.
What are the key properties of tert-butyl 2-[(5Z)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate?
tert-butyl 2-[(5Z)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 375.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5Z)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 17046998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).