ethyl (2S)-2-[(5Z)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C23H22N2O6S — CID 92956784

IUPACethyl (2S)-2-[(5Z)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccccc2OCC(=O)Nc2ccccc2)C1=O
InChIInChI=1S/C23H22N2O6S/c1-3-30-22(28)15(2)25-21(27)19(32-23(25)29)13-16-9-7-8-12-18(16)31-14-20(26)24-17-10-5-4-6-11-17/h4-13,15H,3,14H2,1-2H3,(H,24,26)/b19-13-/t15-/m0/s1
InChIKeyMIJYEYUIJTVPGL-CCNLRRDASA-N
MW454.50 g/mol
LogP3.69
Rot. Bonds8

About ethyl (2S)-2-[(5Z)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

ethyl (2S)-2-[(5Z)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 92956784) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is ethyl (2S)-2-[(5Z)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(5Z)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID92956784
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Nameethyl (2S)-2-[(5Z)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccccc2OCC(=O)Nc2ccccc2)C1=O
InChIInChI=1S/C23H22N2O6S/c1-3-30-22(28)15(2)25-21(27)19(32-23(25)29)13-16-9-7-8-12-18(16)31-14-20(26)24-17-10-5-4-6-11-17/h4-13,15H,3,14H2,1-2H3,(H,24,26)/b19-13-/t15-/m0/s1
InChIKeyMIJYEYUIJTVPGL-CCNLRRDASA-N
XLogP3.69
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(5E)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 45146685
ethyl (2R)-2-[(5E)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126018069
ethyl (2S)-2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126026060
2-[2-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 4984289
2-[(5E)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126377930
ethyl (2S)-2-[(5E)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126021382
ethyl 2-[5-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3291129
(5Z)-5-[(2-ethoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126080300
2-[2-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 124666857
ethyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126027072
ethyl (2S)-2-[(5E)-5-[[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126016377
ethyl (2S)-2-[(5E)-5-[(2,4-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209745

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(5Z)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[(5Z)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 92956784) is ethyl (2S)-2-[(5Z)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(5Z)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(5Z)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccccc2OCC(=O)Nc2ccccc2)C1=O.
What is the InChIKey of ethyl (2S)-2-[(5Z)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is MIJYEYUIJTVPGL-CCNLRRDASA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-3-30-22(28)15(2)25-21(27)19(32-23(25)29)13-16-9-7-8-12-18(16)31-14-20(26)24-17-10-5-4-6-11-17/h4-13,15H,3,14H2,1-2H3,(H,24,26)/b19-13-/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-[(5Z)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
ethyl (2S)-2-[(5Z)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 454.50 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(5Z)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 92956784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).