ethyl 5-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanoate

C17H18FNO4S — CID 171905484

IUPACethyl 5-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanoate
SMILESCCOC(=O)CCCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O
InChIInChI=1S/C17H18FNO4S/c1-2-23-15(20)5-3-4-10-19-16(21)14(24-17(19)22)11-12-6-8-13(18)9-7-12/h6-9,11H,2-5,10H2,1H3/b14-11-
InChIKeyAZQNQOQKGDGXJP-KAMYIIQDSA-N
MW351.40 g/mol
LogP3.60
Rot. Bonds7

About ethyl 5-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanoate

ethyl 5-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanoate (PubChem CID 171905484) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is ethyl 5-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanoate
PubChem CID171905484
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Nameethyl 5-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanoate
SMILESCCOC(=O)CCCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O
InChIInChI=1S/C17H18FNO4S/c1-2-23-15(20)5-3-4-10-19-16(21)14(24-17(19)22)11-12-6-8-13(18)9-7-12/h6-9,11H,2-5,10H2,1H3/b14-11-
InChIKeyAZQNQOQKGDGXJP-KAMYIIQDSA-N
XLogP3.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 25475249
ethyl 4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182254
ethyl 2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2285366
ethyl 4-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182347
ethyl 4-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182881
ethyl 2-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2285211
ethyl 4-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182503
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
4-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 7315669
ethyl N-[3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]carbamate
CID 26693004
4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 4515630
pentyl 6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 4759051

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanoate?
The IUPAC name of ethyl 5-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanoate (CID 171905484) is ethyl 5-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanoate.
What is the SMILES notation for ethyl 5-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanoate?
The canonical SMILES for ethyl 5-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanoate is CCOC(=O)CCCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O.
What is the InChIKey of ethyl 5-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanoate?
The InChIKey is AZQNQOQKGDGXJP-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-2-23-15(20)5-3-4-10-19-16(21)14(24-17(19)22)11-12-6-8-13(18)9-7-12/h6-9,11H,2-5,10H2,1H3/b14-11-.
What are the key properties of ethyl 5-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanoate?
ethyl 5-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanoate has a molecular weight of 351.40 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanoate is sourced from PubChem (CID 171905484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).