ethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate

C17H13NO5S — CID 6283210

IUPACethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)cc1
InChIInChI=1S/C17H13NO5S/c1-2-22-16(20)11-5-3-10(4-6-11)13-8-7-12(23-13)9-14-15(19)18-17(21)24-14/h3-9H,2H2,1H3,(H,18,19,21)/b14-9-
InChIKeyLCRNVKJTZALFFF-ZROIWOOFSA-N
MW343.36 g/mol
LogP3.45
Rot. Bonds4

About ethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate

ethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 6283210) has the molecular formula C17H13NO5S and a molecular weight of 343.36 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
PubChem CID6283210
Molecular FormulaC17H13NO5S
Molecular Weight343.36 g/mol
Exact Mass343.05
IUPAC Nameethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)cc1
InChIInChI=1S/C17H13NO5S/c1-2-22-16(20)11-5-3-10(4-6-11)13-8-7-12(23-13)9-14-15(19)18-17(21)24-14/h3-9H,2H2,1H3,(H,18,19,21)/b14-9-
InChIKeyLCRNVKJTZALFFF-ZROIWOOFSA-N
XLogP3.45
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

4-[[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135833020
4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 2844127
ethyl 4-[5-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 136844805
ethyl 4-[5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1238983
ethyl 4-[5-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
CID 1353774
ethyl 4-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
CID 1353772
5-[[5-(4-hydroxyphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 86222599
5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2844288
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
(5E)-5-[[5-(4-phenylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87197083
ethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1252517
ethyl 4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 6128393

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate (CID 6283210) is ethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is LCRNVKJTZALFFF-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H13NO5S/c1-2-22-16(20)11-5-3-10(4-6-11)13-8-7-12(23-13)9-14-15(19)18-17(21)24-14/h3-9H,2H2,1H3,(H,18,19,21)/b14-9-.
What are the key properties of ethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 343.36 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 6283210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).