ethyl 3-[5-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C26H24N2O4S — CID 5224788

IUPACethyl 3-[5-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C=C3S/C(=N/c4ccc(C)c(C)c4)N(C)C3=O)o2)c1
InChIInChI=1S/C26H24N2O4S/c1-5-31-25(30)19-8-6-7-18(14-19)22-12-11-21(32-22)15-23-24(29)28(4)26(33-23)27-20-10-9-16(2)17(3)13-20/h6-15H,5H2,1-4H3/b23-15?,27-26+
InChIKeyMWWRZIRMALGKOU-XSJZENOYSA-N
MW460.56 g/mol
LogP5.97
Rot. Bonds5

About ethyl 3-[5-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

ethyl 3-[5-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 5224788) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is ethyl 3-[5-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
PubChem CID5224788
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Nameethyl 3-[5-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C=C3S/C(=N/c4ccc(C)c(C)c4)N(C)C3=O)o2)c1
InChIInChI=1S/C26H24N2O4S/c1-5-31-25(30)19-8-6-7-18(14-19)22-12-11-21(32-22)15-23-24(29)28(4)26(33-23)27-20-10-9-16(2)17(3)13-20/h6-15H,5H2,1-4H3/b23-15?,27-26+
InChIKeyMWWRZIRMALGKOU-XSJZENOYSA-N
XLogP5.97
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propyl 3-[5-[[2-(3-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 5240678
3-[5-[(E)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 6310826
ethyl 3-[5-[(E)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 126163505
ethyl 3-[5-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126161406
ethyl 4-[[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6208084
ethyl 3-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 3390241
ethyl 3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1495011
(5Z)-3-methyl-2-(4-methylphenyl)imino-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 88888408
ethyl 3-[[3-ethyl-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3254410
methyl 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4643100
ethyl 3-[[3-methyl-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4554693
ethyl 3-[5-[[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 5121647

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 3-[5-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 5224788) is ethyl 3-[5-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 3-[5-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(C=C3S/C(=N/c4ccc(C)c(C)c4)N(C)C3=O)o2)c1.
What is the InChIKey of ethyl 3-[5-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is MWWRZIRMALGKOU-XSJZENOYSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-5-31-25(30)19-8-6-7-18(14-19)22-12-11-21(32-22)15-23-24(29)28(4)26(33-23)27-20-10-9-16(2)17(3)13-20/h6-15H,5H2,1-4H3/b23-15?,27-26+.
What are the key properties of ethyl 3-[5-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
ethyl 3-[5-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 460.56 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 5224788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).