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

C21H21NO6S — CID 126243843

IUPACethyl 4-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CCCOC)C3=O)o2)cc1
InChIInChI=1S/C21H21NO6S/c1-3-27-20(24)15-7-5-14(6-8-15)17-10-9-16(28-17)13-18-19(23)22(21(25)29-18)11-4-12-26-2/h5-10,13H,3-4,11-12H2,1-2H3/b18-13+
InChIKeyKNQVRJUFIGJQRE-QGOAFFKASA-N
MW415.47 g/mol
LogP4.20
Rot. Bonds8

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

ethyl 4-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 126243843) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
PubChem CID126243843
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Nameethyl 4-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CCCOC)C3=O)o2)cc1
InChIInChI=1S/C21H21NO6S/c1-3-27-20(24)15-7-5-14(6-8-15)17-10-9-16(28-17)13-18-19(23)22(21(25)29-18)11-4-12-26-2/h5-10,13H,3-4,11-12H2,1-2H3/b18-13+
InChIKeyKNQVRJUFIGJQRE-QGOAFFKASA-N
XLogP4.20
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126130704
ethyl 4-[5-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126130318
ethyl 4-[5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1238983
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
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-chlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126130635
ethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1252517
butyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 124665418
ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 126362706
methyl 4-[5-[(E)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126206987
4-chloro-3-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126258775
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-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 126243843) is ethyl 4-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CCCOC)C3=O)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is KNQVRJUFIGJQRE-QGOAFFKASA-N. The full InChI is InChI=1S/C21H21NO6S/c1-3-27-20(24)15-7-5-14(6-8-15)17-10-9-16(28-17)13-18-19(23)22(21(25)29-18)11-4-12-26-2/h5-10,13H,3-4,11-12H2,1-2H3/b18-13+.
What are the key properties of ethyl 4-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 415.47 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126243843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).