3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C18H11F4NO3S3 — CID 11476718

IUPAC3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(C(F)(F)F)c3)cs2)SC1=S
InChIInChI=1S/C18H11F4NO3S3/c19-13-2-1-9(6-12(13)18(20,21)22)10-5-11(28-8-10)7-14-16(26)23(17(27)29-14)4-3-15(24)25/h1-2,5-8H,3-4H2,(H,24,25)/b14-7-
InChIKeyBLMCNHQOFHOTMQ-AUWJEWJLSA-N
MW461.48 g/mol
LogP5.25
Rot. Bonds5

About 3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 11476718) has the molecular formula C18H11F4NO3S3 and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID11476718
Molecular FormulaC18H11F4NO3S3
Molecular Weight461.48 g/mol
Exact Mass460.98
IUPAC Name3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(C(F)(F)F)c3)cs2)SC1=S
InChIInChI=1S/C18H11F4NO3S3/c19-13-2-1-9(6-12(13)18(20,21)22)10-5-11(28-8-10)7-14-16(26)23(17(27)29-14)4-3-15(24)25/h1-2,5-8H,3-4H2,(H,24,25)/b14-7-
InChIKeyBLMCNHQOFHOTMQ-AUWJEWJLSA-N
XLogP5.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 55.25
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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Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 11476718) is 3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(C(F)(F)F)c3)cs2)SC1=S.
What is the InChIKey of 3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is BLMCNHQOFHOTMQ-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H11F4NO3S3/c19-13-2-1-9(6-12(13)18(20,21)22)10-5-11(28-8-10)7-14-16(26)23(17(27)29-14)4-3-15(24)25/h1-2,5-8H,3-4H2,(H,24,25)/b14-7-.
What are the key properties of 3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 461.48 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 11476718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).