ethyl (2R)-2-[(5E)-5-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C21H22N2O6S — CID 126017557

IUPACethyl (2R)-2-[(5E)-5-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)Cn1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)c2ccccc21
InChIInChI=1S/C21H22N2O6S/c1-4-28-18(24)12-22-11-14(15-8-6-7-9-16(15)22)10-17-19(25)23(21(27)30-17)13(3)20(26)29-5-2/h6-11,13H,4-5,12H2,1-3H3/b17-10+/t13-/m1/s1
InChIKeyDZQWGWVZASUSGN-VGSSETLESA-N
MW430.48 g/mol
LogP3.19
Rot. Bonds7

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

ethyl (2R)-2-[(5E)-5-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126017557) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is ethyl (2R)-2-[(5E)-5-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(5E)-5-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID126017557
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Nameethyl (2R)-2-[(5E)-5-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)Cn1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)c2ccccc21
InChIInChI=1S/C21H22N2O6S/c1-4-28-18(24)12-22-11-14(15-8-6-7-9-16(15)22)10-17-19(25)23(21(27)30-17)13(3)20(26)29-5-2/h6-11,13H,4-5,12H2,1-3H3/b17-10+/t13-/m1/s1
InChIKeyDZQWGWVZASUSGN-VGSSETLESA-N
XLogP3.19
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 126028191
ethyl (2R)-2-[(5E)-5-[(1-ethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209683
ethyl (2S)-2-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209682
ethyl 2-[5-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3291129
methyl 2-[(5E)-5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6381294
ethyl 2-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 2920880
3-[[3-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzoic acid
CID 126023417
ethyl 2-[3-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126154279
ethyl 2-[3-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126144469
2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide
CID 126133896
ethyl 2-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126131396
methyl (2R)-2-[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 126097433

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(5E)-5-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of ethyl (2R)-2-[(5E)-5-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126017557) is ethyl (2R)-2-[(5E)-5-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[(5E)-5-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for ethyl (2R)-2-[(5E)-5-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)Cn1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)c2ccccc21.
What is the InChIKey of ethyl (2R)-2-[(5E)-5-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is DZQWGWVZASUSGN-VGSSETLESA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-4-28-18(24)12-22-11-14(15-8-6-7-9-16(15)22)10-17-19(25)23(21(27)30-17)13(3)20(26)29-5-2/h6-11,13H,4-5,12H2,1-3H3/b17-10+/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-[(5E)-5-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
ethyl (2R)-2-[(5E)-5-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 430.48 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(5E)-5-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126017557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).