ethyl 2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C19H20N2O4S — CID 6067220

IUPACethyl 2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)S/C(=C\c2c(C)n(C)c3ccccc23)C1=O
InChIInChI=1S/C19H20N2O4S/c1-5-25-18(23)12(3)21-17(22)16(26-19(21)24)10-14-11(2)20(4)15-9-7-6-8-13(14)15/h6-10,12H,5H2,1-4H3/b16-10-
InChIKeyXNHXOIPHRZYIOF-YBEGLDIGSA-N
MW372.45 g/mol
LogP3.47
Rot. Bonds4

About ethyl 2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

ethyl 2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 6067220) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is ethyl 2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID6067220
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Nameethyl 2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)S/C(=C\c2c(C)n(C)c3ccccc23)C1=O
InChIInChI=1S/C19H20N2O4S/c1-5-25-18(23)12(3)21-17(22)16(26-19(21)24)10-14-11(2)20(4)15-9-7-6-8-13(14)15/h6-10,12H,5H2,1-4H3/b16-10-
InChIKeyXNHXOIPHRZYIOF-YBEGLDIGSA-N
XLogP3.47
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
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 (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 (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 126016075
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
ethyl 2-[(5Z)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6520334
ethyl 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 45146685
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 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182393
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 (2R)-2-[(5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126021513
2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126336466

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of ethyl 2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 6067220) is ethyl 2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for ethyl 2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for ethyl 2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)C(C)N1C(=O)S/C(=C\c2c(C)n(C)c3ccccc23)C1=O.
What is the InChIKey of ethyl 2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is XNHXOIPHRZYIOF-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-5-25-18(23)12(3)21-17(22)16(26-19(21)24)10-14-11(2)20(4)15-9-7-6-8-13(14)15/h6-10,12H,5H2,1-4H3/b16-10-.
What are the key properties of ethyl 2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
ethyl 2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 372.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 6067220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).