4-[5-[(3-fluoro-2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C15H14FNO3S2 — CID 72654817

IUPAC4-[5-[(3-fluoro-2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCc1c(F)cccc1C=C1SC(=S)N(CCCC(=O)O)C1=O
InChIInChI=1S/C15H14FNO3S2/c1-9-10(4-2-5-11(9)16)8-12-14(20)17(15(21)22-12)7-3-6-13(18)19/h2,4-5,8H,3,6-7H2,1H3,(H,18,19)
InChIKeyYAZSJBCSWQELNO-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.20
Rot. Bonds5

About 4-[5-[(3-fluoro-2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[(3-fluoro-2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72654817) has the molecular formula C15H14FNO3S2 and a molecular weight of 339.41 g/mol. Its IUPAC name is 4-[5-[(3-fluoro-2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[(3-fluoro-2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID72654817
Molecular FormulaC15H14FNO3S2
Molecular Weight339.41 g/mol
Exact Mass339.04
IUPAC Name4-[5-[(3-fluoro-2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCc1c(F)cccc1C=C1SC(=S)N(CCCC(=O)O)C1=O
InChIInChI=1S/C15H14FNO3S2/c1-9-10(4-2-5-11(9)16)8-12-14(20)17(15(21)22-12)7-3-6-13(18)19/h2,4-5,8H,3,6-7H2,1H3,(H,18,19)
InChIKeyYAZSJBCSWQELNO-UHFFFAOYSA-N
XLogP3.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

11-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514938
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2788534
4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1363955
4-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654911
11-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 6136950
4-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655398
4-[5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 78652958
3-[5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2920102
4-[5-[(2-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655300
4-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 27437836
4-[(5E)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199137
4-[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654812

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-fluoro-2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-[(3-fluoro-2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72654817) is 4-[5-[(3-fluoro-2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-[(3-fluoro-2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-[(3-fluoro-2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is Cc1c(F)cccc1C=C1SC(=S)N(CCCC(=O)O)C1=O.
What is the InChIKey of 4-[5-[(3-fluoro-2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is YAZSJBCSWQELNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3S2/c1-9-10(4-2-5-11(9)16)8-12-14(20)17(15(21)22-12)7-3-6-13(18)19/h2,4-5,8H,3,6-7H2,1H3,(H,18,19).
What are the key properties of 4-[5-[(3-fluoro-2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[5-[(3-fluoro-2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 339.41 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-fluoro-2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72654817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).