methyl 5-[[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

C22H16N2O5S — CID 6371319

IUPACmethyl 5-[[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
SMILESC#CCn1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c2ccccc21
InChIInChI=1S/C22H16N2O5S/c1-3-10-23-12-14(16-6-4-5-7-17(16)23)11-19-20(25)24(22(27)30-19)13-15-8-9-18(29-15)21(26)28-2/h1,4-9,11-12H,10,13H2,2H3/b19-11+
InChIKeyWJOHWAVVNYIKTA-YBFXNURJSA-N
MW420.45 g/mol
LogP3.89
Rot. Bonds5

About methyl 5-[[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

methyl 5-[[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 6371319) has the molecular formula C22H16N2O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is methyl 5-[[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
PubChem CID6371319
Molecular FormulaC22H16N2O5S
Molecular Weight420.45 g/mol
Exact Mass420.08
IUPAC Namemethyl 5-[[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
SMILESC#CCn1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c2ccccc21
InChIInChI=1S/C22H16N2O5S/c1-3-10-23-12-14(16-6-4-5-7-17(16)23)11-19-20(25)24(22(27)30-19)13-15-8-9-18(29-15)21(26)28-2/h1,4-9,11-12H,10,13H2,2H3/b19-11+
InChIKeyWJOHWAVVNYIKTA-YBFXNURJSA-N
XLogP3.89
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.89
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Related Compounds

methyl 5-[[5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4545290
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-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-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398157
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)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126395296
(5Z)-3-prop-2-ynyl-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1311554
(5E)-3-(2-methoxyethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126146559
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
methyl (2R)-2-[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 126097433
(5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6490258
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The IUPAC name of 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) is methyl 5-[[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is C#CCn1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c2ccccc21.
What is the InChIKey of methyl 5-[[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The InChIKey is WJOHWAVVNYIKTA-YBFXNURJSA-N. The full InChI is InChI=1S/C22H16N2O5S/c1-3-10-23-12-14(16-6-4-5-7-17(16)23)11-19-20(25)24(22(27)30-19)13-15-8-9-18(29-15)21(26)28-2/h1,4-9,11-12H,10,13H2,2H3/b19-11+.
What are the key properties of methyl 5-[[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
methyl 5-[[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 420.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 6371319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).