4-[4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid

C19H14F3NO5S2 — CID 72654800

IUPAC4-[4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=Cc2ccc(-c3cccc(OC(F)(F)F)c3)o2)SC1=S
InChIInChI=1S/C19H14F3NO5S2/c20-19(21,22)28-13-4-1-3-11(9-13)14-7-6-12(27-14)10-15-17(26)23(18(29)30-15)8-2-5-16(24)25/h1,3-4,6-7,9-10H,2,5,8H2,(H,24,25)
InChIKeyMCFVXDFTYSKZQZ-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.91
Rot. Bonds7

About 4-[4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid

4-[4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72654800) has the molecular formula C19H14F3NO5S2 and a molecular weight of 457.45 g/mol. Its IUPAC name is 4-[4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID72654800
Molecular FormulaC19H14F3NO5S2
Molecular Weight457.45 g/mol
Exact Mass457.03
IUPAC Name4-[4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=Cc2ccc(-c3cccc(OC(F)(F)F)c3)o2)SC1=S
InChIInChI=1S/C19H14F3NO5S2/c20-19(21,22)28-13-4-1-3-11(9-13)14-7-6-12(27-14)10-15-17(26)23(18(29)30-15)8-2-5-16(24)25/h1,3-4,6-7,9-10H,2,5,8H2,(H,24,25)
InChIKeyMCFVXDFTYSKZQZ-UHFFFAOYSA-N
XLogP4.91
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid
CID 11328864
6-[(5Z)-5-[[5-(3-methylsulfinylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58644238
4-[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3750126
6-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 11432094
4-[5-[[5-(3-hydroxy-4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654450
2-methyl-5-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]pentanoic acid
CID 58644039
2-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2291691
(5Z)-3-butyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 176596880
4-[5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 171131367
3-(3-hydroxypropyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75114437
4-[5-[(5-chlorofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654924
6-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 23474875

Frequently Asked Questions

What is the IUPAC name of 4-[4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid (CID 72654800) is 4-[4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=Cc2ccc(-c3cccc(OC(F)(F)F)c3)o2)SC1=S.
What is the InChIKey of 4-[4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is MCFVXDFTYSKZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO5S2/c20-19(21,22)28-13-4-1-3-11(9-13)14-7-6-12(27-14)10-15-17(26)23(18(29)30-15)8-2-5-16(24)25/h1,3-4,6-7,9-10H,2,5,8H2,(H,24,25).
What are the key properties of 4-[4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid?
4-[4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 457.45 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72654800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).