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

C17H9F3NO5S2- — CID 2291691

IUPAC2-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESO=C([O-])CN1C(=O)/C(=C\c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)SC1=S
InChIInChI=1S/C17H10F3NO5S2/c18-17(19,20)26-10-3-1-9(2-4-10)12-6-5-11(25-12)7-13-15(24)21(8-14(22)23)16(27)28-13/h1-7H,8H2,(H,22,23)/p-1/b13-7+
InChIKeyWMMSJPXHMCXKHO-NTUHNPAUSA-M
MW428.39 g/mol
LogP2.80
Rot. Bonds5

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

2-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 2291691) has the molecular formula C17H9F3NO5S2- and a molecular weight of 428.39 g/mol. Its IUPAC name is 2-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name2-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID2291691
Molecular FormulaC17H9F3NO5S2-
Molecular Weight428.39 g/mol
Exact Mass427.99
IUPAC Name2-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESO=C([O-])CN1C(=O)/C(=C\c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)SC1=S
InChIInChI=1S/C17H10F3NO5S2/c18-17(19,20)26-10-3-1-9(2-4-10)12-6-5-11(25-12)7-13-15(24)21(8-14(22)23)16(27)28-13/h1-7H,8H2,(H,22,23)/p-1/b13-7+
InChIKeyWMMSJPXHMCXKHO-NTUHNPAUSA-M
XLogP2.80
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(5E)-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2140734
3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 5059300
3-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7045598
4-[4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid
CID 72654800
2-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-(2,4,5-trichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2190405
2-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 5157203
potassium 3-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 171145396
2-[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 7024674
2-[2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 154038060
ethyl 4-[5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1238983
6-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid
CID 11328864
ethyl 2-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 58643228

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 2-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate (CID 2291691) is 2-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for 2-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for 2-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate is O=C([O-])CN1C(=O)/C(=C\c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)SC1=S.
What is the InChIKey of 2-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is WMMSJPXHMCXKHO-NTUHNPAUSA-M. The full InChI is InChI=1S/C17H10F3NO5S2/c18-17(19,20)26-10-3-1-9(2-4-10)12-6-5-11(25-12)7-13-15(24)21(8-14(22)23)16(27)28-13/h1-7H,8H2,(H,22,23)/p-1/b13-7+.
What are the key properties of 2-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate?
2-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 428.39 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2291691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).