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

C18H12F4N2O2S3 — CID 11259710

IUPAC3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESNC(=O)CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(C(F)(F)F)c3)cs2)SC1=S
InChIInChI=1S/C18H12F4N2O2S3/c19-13-2-1-9(6-12(13)18(20,21)22)10-5-11(28-8-10)7-14-16(26)24(17(27)29-14)4-3-15(23)25/h1-2,5-8H,3-4H2,(H2,23,25)/b14-7-
InChIKeyGNLFHIJLSIEDPG-AUWJEWJLSA-N
MW460.50 g/mol
LogP4.65
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]propanamide

3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 11259710) has the molecular formula C18H12F4N2O2S3 and a molecular weight of 460.50 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]propanamide.

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]propanamide
PubChem CID11259710
Molecular FormulaC18H12F4N2O2S3
Molecular Weight460.50 g/mol
Exact Mass460.00
IUPAC Name3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESNC(=O)CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(C(F)(F)F)c3)cs2)SC1=S
InChIInChI=1S/C18H12F4N2O2S3/c19-13-2-1-9(6-12(13)18(20,21)22)10-5-11(28-8-10)7-14-16(26)24(17(27)29-14)4-3-15(23)25/h1-2,5-8H,3-4H2,(H2,23,25)/b14-7-
InChIKeyGNLFHIJLSIEDPG-AUWJEWJLSA-N
XLogP4.65
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 54.65
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]propanamide?
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]propanamide (CID 11259710) is 3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
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]propanamide?
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]propanamide is NC(=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]propanamide?
The InChIKey is GNLFHIJLSIEDPG-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H12F4N2O2S3/c19-13-2-1-9(6-12(13)18(20,21)22)10-5-11(28-8-10)7-14-16(26)24(17(27)29-14)4-3-15(23)25/h1-2,5-8H,3-4H2,(H2,23,25)/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]propanamide?
3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 460.50 g/mol, XLogP of 4.65, 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]propanamide is sourced from PubChem (CID 11259710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).