ethyl 2-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate

C19H20N2O4S — CID 126028191

IUPACethyl 2-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c2ccccc21
InChIInChI=1S/C19H20N2O4S/c1-4-25-17(22)11-20-10-13(14-7-5-6-8-15(14)20)9-16-18(23)21(12(2)3)19(24)26-16/h5-10,12H,4,11H2,1-3H3/b16-9+
InChIKeyPRPHADYWOXULDY-CXUHLZMHSA-N
MW372.45 g/mol
LogP3.65
Rot. Bonds5

About ethyl 2-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate

ethyl 2-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate (PubChem CID 126028191) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
PubChem CID126028191
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Nameethyl 2-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c2ccccc21
InChIInChI=1S/C19H20N2O4S/c1-4-25-17(22)11-20-10-13(14-7-5-6-8-15(14)20)9-16-18(23)21(12(2)3)19(24)26-16/h5-10,12H,4,11H2,1-3H3/b16-9+
InChIKeyPRPHADYWOXULDY-CXUHLZMHSA-N
XLogP3.65
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.65
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-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017557
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 (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-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 2920880
5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 3788100
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
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-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126131396
3-propan-2-yl-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3440154
ethyl 2-[5-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3291129

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate (CID 126028191) is ethyl 2-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate is CCOC(=O)Cn1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?
The InChIKey is PRPHADYWOXULDY-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-4-25-17(22)11-20-10-13(14-7-5-6-8-15(14)20)9-16-18(23)21(12(2)3)19(24)26-16/h5-10,12H,4,11H2,1-3H3/b16-9+.
What are the key properties of ethyl 2-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?
ethyl 2-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate has a molecular weight of 372.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate is sourced from PubChem (CID 126028191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).