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

C24H24N2O6S — CID 126380423

IUPACmethyl 3-[5-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2ccc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)o2)c1
InChIInChI=1S/C24H24N2O6S/c1-15-6-7-16(23(29)31-2)12-18(15)19-9-8-17(32-19)13-20-22(28)26(24(30)33-20)14-21(27)25-10-4-3-5-11-25/h6-9,12-13H,3-5,10-11,14H2,1-2H3/b20-13-
InChIKeyPSTOGHYPBVKROJ-MOSHPQCFSA-N
MW468.53 g/mol
LogP4.09
Rot. Bonds5

About 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

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 (PubChem CID 126380423) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 3-[5-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
PubChem CID126380423
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Namemethyl 3-[5-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2ccc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)o2)c1
InChIInChI=1S/C24H24N2O6S/c1-15-6-7-16(23(29)31-2)12-18(15)19-9-8-17(32-19)13-20-22(28)26(24(30)33-20)14-21(27)25-10-4-3-5-11-25/h6-9,12-13H,3-5,10-11,14H2,1-2H3/b20-13-
InChIKeyPSTOGHYPBVKROJ-MOSHPQCFSA-N
XLogP4.09
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.09
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 3-[5-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate with MolForge

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Related Compounds

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
methyl 3-[5-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 126242906
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
methyl 3-[5-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 126239249
3-[5-[[3-(3-methoxy-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 87786421
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643272
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643523
3-[5-[(Z)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 1232170
methyl 4-[5-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate
CID 126175006
3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoate
CID 6980290
(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124549110
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(C)c(-c2ccc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)o2)c1.
What is the InChIKey of 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?
The InChIKey is PSTOGHYPBVKROJ-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-15-6-7-16(23(29)31-2)12-18(15)19-9-8-17(32-19)13-20-22(28)26(24(30)33-20)14-21(27)25-10-4-3-5-11-25/h6-9,12-13H,3-5,10-11,14H2,1-2H3/b20-13-.
What are the key properties of 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?
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 has a molecular weight of 468.53 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126380423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).