3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C21H11ClF3NO3S2 — CID 5059300

IUPAC3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(-c3ccc(OC(F)(F)F)cc3)o2)SC(=S)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H11ClF3NO3S2/c22-13-3-5-14(6-4-13)26-19(27)18(31-20(26)30)11-16-9-10-17(28-16)12-1-7-15(8-2-12)29-21(23,24)25/h1-11H
InChIKeyVCCAOCBFCJKHDC-UHFFFAOYSA-N
MW481.90 g/mol
LogP6.90
Rot. Bonds4

About 3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 5059300) has the molecular formula C21H11ClF3NO3S2 and a molecular weight of 481.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID5059300
Molecular FormulaC21H11ClF3NO3S2
Molecular Weight481.90 g/mol
Exact Mass480.98
IUPAC Name3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(-c3ccc(OC(F)(F)F)cc3)o2)SC(=S)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H11ClF3NO3S2/c22-13-3-5-14(6-4-13)26-19(27)18(31-20(26)30)11-16-9-10-17(28-16)12-1-7-15(8-2-12)29-21(23,24)25/h1-11H
InChIKeyVCCAOCBFCJKHDC-UHFFFAOYSA-N
XLogP6.90
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.90
LogP ≤ 56.90
H-Bond Donors ≤ 50
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

3-(4-chlorophenyl)-2-imino-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 3905569
(5E)-3-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871981
3-(4-fluorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2922254
(5Z)-3-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6022754
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2199516
2-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2291691
(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
CID 5292653
(5Z)-3-(4-chlorophenyl)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650369
5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3122920
3-(4-chlorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2922033
(5Z)-3-(4-chlorophenyl)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650484
methyl 2-[5-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 1318488

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 5059300) is 3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(-c3ccc(OC(F)(F)F)cc3)o2)SC(=S)N1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is VCCAOCBFCJKHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF3NO3S2/c22-13-3-5-14(6-4-13)26-19(27)18(31-20(26)30)11-16-9-10-17(28-16)12-1-7-15(8-2-12)29-21(23,24)25/h1-11H.
What are the key properties of 3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 481.90 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 5059300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).