2-[(5E)-5-[(4-fluoro-3-thiophen-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C16H10FNO3S3 — CID 94591843

IUPAC2-[(5E)-5-[(4-fluoro-3-thiophen-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2ccc(F)c(-c3cccs3)c2)SC1=S
InChIInChI=1S/C16H10FNO3S3/c17-11-4-3-9(6-10(11)12-2-1-5-23-12)7-13-15(21)18(8-14(19)20)16(22)24-13/h1-7H,8H2,(H,19,20)/b13-7+
InChIKeyIPMJOEYTEYAKPE-NTUHNPAUSA-N
MW379.46 g/mol
LogP3.84
Rot. Bonds4

About 2-[(5E)-5-[(4-fluoro-3-thiophen-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[(4-fluoro-3-thiophen-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 94591843) has the molecular formula C16H10FNO3S3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[(5E)-5-[(4-fluoro-3-thiophen-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[(4-fluoro-3-thiophen-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID94591843
Molecular FormulaC16H10FNO3S3
Molecular Weight379.46 g/mol
Exact Mass378.98
IUPAC Name2-[(5E)-5-[(4-fluoro-3-thiophen-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2ccc(F)c(-c3cccs3)c2)SC1=S
InChIInChI=1S/C16H10FNO3S3/c17-11-4-3-9(6-10(11)12-2-1-5-23-12)7-13-15(21)18(8-14(19)20)16(22)24-13/h1-7H,8H2,(H,19,20)/b13-7+
InChIKeyIPMJOEYTEYAKPE-NTUHNPAUSA-N
XLogP3.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
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-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 138489644
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
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-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 71769156
2-[(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 122580029
2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1327381
2-[(5E)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126338285
2-[5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2873372
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
2-[5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2875494

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(4-fluoro-3-thiophen-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[(4-fluoro-3-thiophen-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 94591843) is 2-[(5E)-5-[(4-fluoro-3-thiophen-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[(4-fluoro-3-thiophen-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[(4-fluoro-3-thiophen-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C\c2ccc(F)c(-c3cccs3)c2)SC1=S.
What is the InChIKey of 2-[(5E)-5-[(4-fluoro-3-thiophen-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is IPMJOEYTEYAKPE-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H10FNO3S3/c17-11-4-3-9(6-10(11)12-2-1-5-23-12)7-13-15(21)18(8-14(19)20)16(22)24-13/h1-7H,8H2,(H,19,20)/b13-7+.
What are the key properties of 2-[(5E)-5-[(4-fluoro-3-thiophen-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[(4-fluoro-3-thiophen-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 379.46 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(4-fluoro-3-thiophen-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 94591843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).