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

C23H19FN2O5S — CID 126129179

IUPACmethyl 2-[3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)c2ccccc21
InChIInChI=1S/C23H19FN2O5S/c1-30-21(27)14-25-13-15(18-4-2-3-5-19(18)25)12-20-22(28)26(23(29)32-20)10-11-31-17-8-6-16(24)7-9-17/h2-9,12-13H,10-11,14H2,1H3/b20-12-
InChIKeyCORQASMVZZHEET-NDENLUEZSA-N
MW454.48 g/mol
LogP4.07
Rot. Bonds7

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

methyl 2-[3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate (PubChem CID 126129179) has the molecular formula C23H19FN2O5S and a molecular weight of 454.48 g/mol. Its IUPAC name is methyl 2-[3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
PubChem CID126129179
Molecular FormulaC23H19FN2O5S
Molecular Weight454.48 g/mol
Exact Mass454.10
IUPAC Namemethyl 2-[3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)c2ccccc21
InChIInChI=1S/C23H19FN2O5S/c1-30-21(27)14-25-13-15(18-4-2-3-5-19(18)25)12-20-22(28)26(23(29)32-20)10-11-31-17-8-6-16(24)7-9-17/h2-9,12-13H,10-11,14H2,1H3/b20-12-
InChIKeyCORQASMVZZHEET-NDENLUEZSA-N
XLogP4.07
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.07
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)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126142542
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
2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 4518452
methyl 2-[5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3650688
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126153249
2-[7-ethyl-3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 126136749
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
2-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 126154244
2-[(5Z)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 126138942
(5Z)-3-butyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126136860
2-[5-bromo-3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126140770
methyl 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641588

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate (CID 126129179) is methyl 2-[3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate is COC(=O)Cn1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)c2ccccc21.
What is the InChIKey of methyl 2-[3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
The InChIKey is CORQASMVZZHEET-NDENLUEZSA-N. The full InChI is InChI=1S/C23H19FN2O5S/c1-30-21(27)14-25-13-15(18-4-2-3-5-19(18)25)12-20-22(28)26(23(29)32-20)10-11-31-17-8-6-16(24)7-9-17/h2-9,12-13H,10-11,14H2,1H3/b20-12-.
What are the key properties of methyl 2-[3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
methyl 2-[3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate has a molecular weight of 454.48 g/mol, XLogP of 4.07, 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)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate is sourced from PubChem (CID 126129179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).