methyl 5-[[5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

C21H15N3O5S — CID 4545290

IUPACmethyl 5-[[5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)SC(=Cc3cn(CC#N)c4ccccc34)C2=O)o1
InChIInChI=1S/C21H15N3O5S/c1-28-20(26)17-7-6-14(29-17)12-24-19(25)18(30-21(24)27)10-13-11-23(9-8-22)16-5-3-2-4-15(13)16/h2-7,10-11H,9,12H2,1H3
InChIKeyOWKSNYCSPYXDIQ-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.78
Rot. Bonds5

About methyl 5-[[5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

methyl 5-[[5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 4545290) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is methyl 5-[[5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
PubChem CID4545290
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Namemethyl 5-[[5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)SC(=Cc3cn(CC#N)c4ccccc34)C2=O)o1
InChIInChI=1S/C21H15N3O5S/c1-28-20(26)17-7-6-14(29-17)12-24-19(25)18(30-21(24)27)10-13-11-23(9-8-22)16-5-3-2-4-15(13)16/h2-7,10-11H,9,12H2,1H3
InChIKeyOWKSNYCSPYXDIQ-UHFFFAOYSA-N
XLogP3.78
TPSA105.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 5-[[5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6371319
methyl 5-[[(5E)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6370576
methyl 5-[[3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398796
methyl 5-[[(5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126392435
methyl 5-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398157
methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126395296
methyl 5-[[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126394079
2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
CID 126252801
methyl 5-[[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126397830
methyl 5-[[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4275248
methyl 5-[[5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 5152749
methyl 5-[[(5E)-5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6173332

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 4545290) is methyl 5-[[5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)SC(=Cc3cn(CC#N)c4ccccc34)C2=O)o1.
What is the InChIKey of methyl 5-[[5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The InChIKey is OWKSNYCSPYXDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5S/c1-28-20(26)17-7-6-14(29-17)12-24-19(25)18(30-21(24)27)10-13-11-23(9-8-22)16-5-3-2-4-15(13)16/h2-7,10-11H,9,12H2,1H3.
What are the key properties of methyl 5-[[5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
methyl 5-[[5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 421.43 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 4545290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).