methyl 2-[3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate

C23H20N2O5S — CID 126142542

IUPACmethyl 2-[3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C23H20N2O5S/c1-29-21(26)15-24-14-16(18-9-5-6-10-19(18)24)13-20-22(27)25(23(28)31-20)11-12-30-17-7-3-2-4-8-17/h2-10,13-14H,11-12,15H2,1H3/b20-13-
InChIKeyYBNBLTIYWNRUFN-MOSHPQCFSA-N
MW436.49 g/mol
LogP3.93
Rot. Bonds7

About methyl 2-[3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate

methyl 2-[3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate (PubChem CID 126142542) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is methyl 2-[3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
PubChem CID126142542
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Namemethyl 2-[3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C23H20N2O5S/c1-29-21(26)15-24-14-16(18-9-5-6-10-19(18)24)13-20-22(27)25(23(28)31-20)11-12-30-17-7-3-2-4-8-17/h2-10,13-14H,11-12,15H2,1H3/b20-13-
InChIKeyYBNBLTIYWNRUFN-MOSHPQCFSA-N
XLogP3.93
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
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

methyl 2-[3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126129179
2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 4518452
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126153249
methyl 2-[5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3650688
(5Z)-3-butyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126136860
2-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 126154244
methyl 2-[3-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 3895925
N-(4-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126203141
methyl 2-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126131893
(5Z)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126142258
ethyl 2-[3-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126144469
2-[5-bromo-3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide
CID 126129540

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate (CID 126142542) is methyl 2-[3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate is COC(=O)Cn1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)c2ccccc21.
What is the InChIKey of methyl 2-[3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
The InChIKey is YBNBLTIYWNRUFN-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-29-21(26)15-24-14-16(18-9-5-6-10-19(18)24)13-20-22(27)25(23(28)31-20)11-12-30-17-7-3-2-4-8-17/h2-10,13-14H,11-12,15H2,1H3/b20-13-.
What are the key properties of methyl 2-[3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
methyl 2-[3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate has a molecular weight of 436.49 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate is sourced from PubChem (CID 126142542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).