3-[(5E)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C14H11FNO3S2- — CID 2142118

IUPAC3-[(5E)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESC/C(=C1\SC(=S)N(CCC(=O)[O-])C1=O)c1ccc(F)cc1
InChIInChI=1S/C14H12FNO3S2/c1-8(9-2-4-10(15)5-3-9)12-13(19)16(14(20)21-12)7-6-11(17)18/h2-5H,6-7H2,1H3,(H,17,18)/p-1/b12-8+
InChIKeyQLMSIMXVLWDQAI-XYOKQWHBSA-M
MW324.38 g/mol
LogP1.56
Rot. Bonds4

About 3-[(5E)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

3-[(5E)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 2142118) has the molecular formula C14H11FNO3S2- and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[(5E)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Name3-[(5E)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID2142118
Molecular FormulaC14H11FNO3S2-
Molecular Weight324.38 g/mol
Exact Mass324.02
IUPAC Name3-[(5E)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESC/C(=C1\SC(=S)N(CCC(=O)[O-])C1=O)c1ccc(F)cc1
InChIInChI=1S/C14H12FNO3S2/c1-8(9-2-4-10(15)5-3-9)12-13(19)16(14(20)21-12)7-6-11(17)18/h2-5H,6-7H2,1H3,(H,17,18)/p-1/b12-8+
InChIKeyQLMSIMXVLWDQAI-XYOKQWHBSA-M
XLogP1.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-(2,6-dimethylphenyl)-5-[1-(4-fluorophenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18839002
3-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2046245
3-[(5E)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2046242
3-benzyl-5-[1-(4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3562993
4-fluoro-N'-[3-[5-[3-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
CID 4756133
(5E)-5-[1-(4-fluorophenyl)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1332128
3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate
CID 3305675
(5E)-5-[1-(4-fluorophenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124647092
3-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6973580
3-[(5Z)-5-[(2-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 9353386
ethyl 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 25475249
2-[(5E)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 7655660

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of 3-[(5E)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 2142118) is 3-[(5E)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for 3-[(5E)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for 3-[(5E)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is C/C(=C1\SC(=S)N(CCC(=O)[O-])C1=O)c1ccc(F)cc1.
What is the InChIKey of 3-[(5E)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is QLMSIMXVLWDQAI-XYOKQWHBSA-M. The full InChI is InChI=1S/C14H12FNO3S2/c1-8(9-2-4-10(15)5-3-9)12-13(19)16(14(20)21-12)7-6-11(17)18/h2-5H,6-7H2,1H3,(H,17,18)/p-1/b12-8+.
What are the key properties of 3-[(5E)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
3-[(5E)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 324.38 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 2142118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).