methyl 4-[5-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate

C21H21NO5S — CID 5079358

IUPACmethyl 4-[5-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate
SMILESCCC(C)N1C(=O)SC(=Cc2ccc(-c3ccc(C(=O)OC)cc3C)o2)C1=O
InChIInChI=1S/C21H21NO5S/c1-5-13(3)22-19(23)18(28-21(22)25)11-15-7-9-17(27-15)16-8-6-14(10-12(16)2)20(24)26-4/h6-11,13H,5H2,1-4H3
InChIKeyOGYDCJFUXPSLAM-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.88
Rot. Bonds5

About methyl 4-[5-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate

methyl 4-[5-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate (PubChem CID 5079358) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 4-[5-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate
PubChem CID5079358
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Namemethyl 4-[5-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate
SMILESCCC(C)N1C(=O)SC(=Cc2ccc(-c3ccc(C(=O)OC)cc3C)o2)C1=O
InChIInChI=1S/C21H21NO5S/c1-5-13(3)22-19(23)18(28-21(22)25)11-15-7-9-17(27-15)16-8-6-14(10-12(16)2)20(24)26-4/h6-11,13H,5H2,1-4H3
InChIKeyOGYDCJFUXPSLAM-UHFFFAOYSA-N
XLogP4.88
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 4-[5-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate with MolForge

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Related Compounds

methyl 4-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate
CID 126376200
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-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 2189315
4-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate
CID 2175132
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-[(E)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 11836990
methyl 3-[3-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126017475
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
4-[5-[(Z)-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
CID 126362519
4-chloro-3-[5-[(Z)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 2189968
methyl (2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126109386
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[5-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate (CID 5079358) is methyl 4-[5-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[5-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[5-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate is CCC(C)N1C(=O)SC(=Cc2ccc(-c3ccc(C(=O)OC)cc3C)o2)C1=O.
What is the InChIKey of methyl 4-[5-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate?
The InChIKey is OGYDCJFUXPSLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-5-13(3)22-19(23)18(28-21(22)25)11-15-7-9-17(27-15)16-8-6-14(10-12(16)2)20(24)26-4/h6-11,13H,5H2,1-4H3.
What are the key properties of methyl 4-[5-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate?
methyl 4-[5-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate has a molecular weight of 399.47 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate is sourced from PubChem (CID 5079358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).