(5E)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

C21H10ClF3N2O4S2 — CID 50871966

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

(5E)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 50871966) has the molecular formula C21H10ClF3N2O4S2 and a molecular weight of 510.90 g/mol. Its IUPAC name is (5E)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• PubChem CID: 50871966
• Molecular Formula: C21H10ClF3N2O4S2
• Molecular Weight: 510.90 g/mol
• Exact Mass: 509.97
• IUPAC Name: (5E)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])c(Cl)c3)o2)SC(=S)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H10ClF3N2O4S2/c22-15-8-11(4-6-16(15)27(29)30)17-7-5-14(31-17)10-18-19(28)26(20(32)33-18)13-3-1-2-12(9-13)21(23,24)25/h1-10H/b18-10+
• InChIKey: XCYOYSDNKIAXQL-VCHYOVAHSA-N
• XLogP: 6.93
• TPSA: 76.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.90
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 50871966) is (5E)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])c(Cl)c3)o2)SC(=S)N1c1cccc(C(F)(F)F)c1.

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

The InChIKey is XCYOYSDNKIAXQL-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H10ClF3N2O4S2/c22-15-8-11(4-6-16(15)27(29)30)17-7-5-14(31-17)10-18-19(28)26(20(32)33-18)13-3-1-2-12(9-13)21(23,24)25/h1-10H/b18-10+.

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

(5E)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 510.90 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 50871966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).