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

C23H20N2O5S — CID 124555068

IUPACmethyl 5-[[(5E)-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)S/C(=C/c3cccn3-c3cccc(C)c3C)C2=O)o1
InChIInChI=1S/C23H20N2O5S/c1-14-6-4-8-18(15(14)2)24-11-5-7-16(24)12-20-21(26)25(23(28)31-20)13-17-9-10-19(30-17)22(27)29-3/h4-12H,13H2,1-3H3/b20-12+
InChIKeyRMFHVJDRQSWRIZ-UDWIEESQSA-N
MW436.49 g/mol
LogP4.71
Rot. Bonds5

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

methyl 5-[[(5E)-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 124555068) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is methyl 5-[[(5E)-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(5E)-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
PubChem CID124555068
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Namemethyl 5-[[(5E)-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)S/C(=C/c3cccn3-c3cccc(C)c3C)C2=O)o1
InChIInChI=1S/C23H20N2O5S/c1-14-6-4-8-18(15(14)2)24-11-5-7-16(24)12-20-21(26)25(23(28)31-20)13-17-9-10-19(30-17)22(27)29-3/h4-12H,13H2,1-3H3/b20-12+
InChIKeyRMFHVJDRQSWRIZ-UDWIEESQSA-N
XLogP4.71
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.71
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'}

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

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Related Compounds

(5E)-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126242668
methyl 5-[[4-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3502406
methyl 5-[[5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4644737
methyl 5-[[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4275248
methyl 5-[[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3549758
methyl 5-[[5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3398702
methyl 5-[[(5E)-5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6173332
methyl 5-[[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 124549239
ethyl 2-[5-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1209981
methyl 5-[[2,4-dioxo-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 5133266
methyl 5-[[(5E)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6386687
methyl 5-[[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6377209

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(5E)-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(5E)-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 124555068) is methyl 5-[[(5E)-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(5E)-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(5E)-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cccn3-c3cccc(C)c3C)C2=O)o1.
What is the InChIKey of methyl 5-[[(5E)-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The InChIKey is RMFHVJDRQSWRIZ-UDWIEESQSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-14-6-4-8-18(15(14)2)24-11-5-7-16(24)12-20-21(26)25(23(28)31-20)13-17-9-10-19(30-17)22(27)29-3/h4-12H,13H2,1-3H3/b20-12+.
What are the key properties of methyl 5-[[(5E)-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
methyl 5-[[(5E)-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(5E)-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 124555068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).