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

C20H19NO7S — CID 5041303

IUPACmethyl 5-[[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
SMILESCCOc1ccc(C=C2SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC
InChIInChI=1S/C20H19NO7S/c1-4-27-14-7-5-12(9-16(14)25-2)10-17-18(22)21(20(24)29-17)11-13-6-8-15(28-13)19(23)26-3/h5-10H,4,11H2,1-3H3
InChIKeyKMVSBJUGBQHXLL-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.71
Rot. Bonds7

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

methyl 5-[[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 5041303) has the molecular formula C20H19NO7S and a molecular weight of 417.44 g/mol. Its IUPAC name is methyl 5-[[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
PubChem CID5041303
Molecular FormulaC20H19NO7S
Molecular Weight417.44 g/mol
Exact Mass417.09
IUPAC Namemethyl 5-[[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
SMILESCCOc1ccc(C=C2SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC
InChIInChI=1S/C20H19NO7S/c1-4-27-14-7-5-12(9-16(14)25-2)10-17-18(22)21(20(24)29-17)11-13-6-8-15(28-13)19(23)26-3/h5-10H,4,11H2,1-3H3
InChIKeyKMVSBJUGBQHXLL-UHFFFAOYSA-N
XLogP3.71
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.71
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-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[[5-[(3-bromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3955016
methyl 5-[[(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126389515
methyl 5-[[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4560794
methyl 5-[[5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 5032967
methyl 5-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 3347422
methyl 5-[[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126392953
methyl 5-[[(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6045951
methyl 5-[[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126392494
methyl 5-[[5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3287627
methyl 5-[[(5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126389904
methyl 5-[[(5E)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126391745
3-[(4-chlorophenyl)methyl]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4182607

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 5041303) is methyl 5-[[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is CCOc1ccc(C=C2SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC.
What is the InChIKey of methyl 5-[[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The InChIKey is KMVSBJUGBQHXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7S/c1-4-27-14-7-5-12(9-16(14)25-2)10-17-18(22)21(20(24)29-17)11-13-6-8-15(28-13)19(23)26-3/h5-10H,4,11H2,1-3H3.
What are the key properties of methyl 5-[[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
methyl 5-[[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 417.44 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 5041303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).