2-[(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C12H7F2NO4S2 — CID 138489644

IUPAC2-[(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2cc(F)c(O)c(F)c2)SC1=S
InChIInChI=1S/C12H7F2NO4S2/c13-6-1-5(2-7(14)10(6)18)3-8-11(19)15(4-9(16)17)12(20)21-8/h1-3,18H,4H2,(H,16,17)/b8-3-
InChIKeySAGRFMIJJOBMJB-BAQGIRSFSA-N
MW331.32 g/mol
LogP1.96
Rot. Bonds3

About 2-[(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 138489644) has the molecular formula C12H7F2NO4S2 and a molecular weight of 331.32 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID138489644
Molecular FormulaC12H7F2NO4S2
Molecular Weight331.32 g/mol
Exact Mass330.98
IUPAC Name2-[(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2cc(F)c(O)c(F)c2)SC1=S
InChIInChI=1S/C12H7F2NO4S2/c13-6-1-5(2-7(14)10(6)18)3-8-11(19)15(4-9(16)17)12(20)21-8/h1-3,18H,4H2,(H,16,17)/b8-3-
InChIKeySAGRFMIJJOBMJB-BAQGIRSFSA-N
XLogP1.96
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.96
H-Bond Donors ≤ 52
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

2-[(5Z)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 121351360
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
CID 15230919
2-[(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 122580029
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
2-[(5E)-5-[(4-fluoro-3-thiophen-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 94591843
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
4-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 78652994
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999
2-[5-[(4-hydroxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2854268
2-[5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2875494
2-[(5Z)-4-oxo-5-[(4-propylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18754239

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 138489644) is 2-[(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2cc(F)c(O)c(F)c2)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is SAGRFMIJJOBMJB-BAQGIRSFSA-N. The full InChI is InChI=1S/C12H7F2NO4S2/c13-6-1-5(2-7(14)10(6)18)3-8-11(19)15(4-9(16)17)12(20)21-8/h1-3,18H,4H2,(H,16,17)/b8-3-.
What are the key properties of 2-[(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 331.32 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 138489644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).