ethyl 4-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate

C17H14N2O4S — CID 1353772

IUPACethyl 4-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(N)=NC3=O)o2)cc1
InChIInChI=1S/C17H14N2O4S/c1-2-22-16(21)11-5-3-10(4-6-11)13-8-7-12(23-13)9-14-15(20)19-17(18)24-14/h3-9H,2H2,1H3,(H2,18,19,20)/b14-9+
InChIKeyYFEHHLUDKXZYOZ-NTEUORMPSA-N
MW342.38 g/mol
LogP3.05
Rot. Bonds4

About ethyl 4-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate

ethyl 4-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 1353772) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
PubChem CID1353772
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Nameethyl 4-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(N)=NC3=O)o2)cc1
InChIInChI=1S/C17H14N2O4S/c1-2-22-16(21)11-5-3-10(4-6-11)13-8-7-12(23-13)9-14-15(20)19-17(18)24-14/h3-9H,2H2,1H3,(H2,18,19,20)/b14-9+
InChIKeyYFEHHLUDKXZYOZ-NTEUORMPSA-N
XLogP3.05
TPSA94.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[5-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
CID 1353774
ethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 6283210
(5Z)-2-amino-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 2278274
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
ethyl 4-[5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1238983
prop-2-enyl 5-[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
CID 3146403
ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1344390
ethyl 4-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126243843
ethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1252517
3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
CID 7453038
ethyl 4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 6128393
4-[[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135833020

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate (CID 1353772) is ethyl 4-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(N)=NC3=O)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is YFEHHLUDKXZYOZ-NTEUORMPSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-2-22-16(21)11-5-3-10(4-6-11)13-8-7-12(23-13)9-14-15(20)19-17(18)24-14/h3-9H,2H2,1H3,(H2,18,19,20)/b14-9+.
What are the key properties of ethyl 4-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 342.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 1353772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).