methyl 2-chloro-5-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C22H19ClN2O6S — CID 124643452

IUPACmethyl 2-chloro-5-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCCC4)C3=O)o2)ccc1Cl
InChIInChI=1S/C22H19ClN2O6S/c1-30-21(28)15-10-13(4-6-16(15)23)17-7-5-14(31-17)11-18-20(27)25(22(29)32-18)12-19(26)24-8-2-3-9-24/h4-7,10-11H,2-3,8-9,12H2,1H3/b18-11+
InChIKeyCLDSAKWRYOVCSH-WOJGMQOQSA-N
MW474.92 g/mol
LogP4.05
Rot. Bonds5

About methyl 2-chloro-5-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

methyl 2-chloro-5-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 124643452) has the molecular formula C22H19ClN2O6S and a molecular weight of 474.92 g/mol. Its IUPAC name is methyl 2-chloro-5-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
PubChem CID124643452
Molecular FormulaC22H19ClN2O6S
Molecular Weight474.92 g/mol
Exact Mass474.07
IUPAC Namemethyl 2-chloro-5-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCCC4)C3=O)o2)ccc1Cl
InChIInChI=1S/C22H19ClN2O6S/c1-30-21(28)15-10-13(4-6-16(15)23)17-7-5-14(31-17)11-18-20(27)25(22(29)32-18)12-19(26)24-8-2-3-9-24/h4-7,10-11H,2-3,8-9,12H2,1H3/b18-11+
InChIKeyCLDSAKWRYOVCSH-WOJGMQOQSA-N
XLogP4.05
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 54.05
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 2-chloro-5-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3319583
methyl 2-chloro-5-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126159065
methyl 5-[5-[(E)-[3-[2-(2-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 126350257
methyl 3-[5-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 126380423
ethyl 4-[5-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 4543226
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643523
ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 126362706
(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124549110
methyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126160491
methyl 5-[[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4045144
ethyl 5-[5-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
CID 124663478
2-chloro-4-[5-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 6077753

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-chloro-5-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 124643452) is methyl 2-chloro-5-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is COC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCCC4)C3=O)o2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is CLDSAKWRYOVCSH-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H19ClN2O6S/c1-30-21(28)15-10-13(4-6-16(15)23)17-7-5-14(31-17)11-18-20(27)25(22(29)32-18)12-19(26)24-8-2-3-9-24/h4-7,10-11H,2-3,8-9,12H2,1H3/b18-11+.
What are the key properties of methyl 2-chloro-5-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
methyl 2-chloro-5-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 474.92 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 124643452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).