3-amino-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H8F6N2O2S2 — CID 139814900

About 3-amino-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-amino-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 139814900) has the molecular formula C16H8F6N2O2S2 and a molecular weight of 438.37 g/mol. Its IUPAC name is 3-amino-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-amino-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 139814900
• Molecular Formula: C16H8F6N2O2S2
• Molecular Weight: 438.37 g/mol
• Exact Mass: 437.99
• IUPAC Name: 3-amino-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: NN1C(=O)C(=Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)SC1=S
• InChI: InChI=1S/C16H8F6N2O2S2/c17-15(18,19)8-3-7(4-9(5-8)16(20,21)22)11-2-1-10(26-11)6-12-13(25)24(23)14(27)28-12/h1-6H,23H2
• InChIKey: GSDQBFCMLQSIDW-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 59.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.37
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-amino-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 139814900) is 3-amino-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-amino-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-amino-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is NN1C(=O)C(=Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)SC1=S.

What is the InChIKey of 3-amino-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GSDQBFCMLQSIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6N2O2S2/c17-15(18,19)8-3-7(4-9(5-8)16(20,21)22)11-2-1-10(26-11)6-12-13(25)24(23)14(27)28-12/h1-6H,23H2.

What are the key properties of 3-amino-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-amino-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 438.37 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 139814900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).