(5E)-3-(4-bromophenyl)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H10BrCl2NO2S2 — CID 126349988

About (5E)-3-(4-bromophenyl)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(4-bromophenyl)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126349988) has the molecular formula C20H10BrCl2NO2S2 and a molecular weight of 511.25 g/mol. Its IUPAC name is (5E)-3-(4-bromophenyl)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4-bromophenyl)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126349988
• Molecular Formula: C20H10BrCl2NO2S2
• Molecular Weight: 511.25 g/mol
• Exact Mass: 508.87
• IUPAC Name: (5E)-3-(4-bromophenyl)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)SC(=S)N1c1ccc(Br)cc1
• InChI: InChI=1S/C20H10BrCl2NO2S2/c21-11-1-4-13(5-2-11)24-19(25)18(28-20(24)27)10-14-6-8-17(26-14)15-7-3-12(22)9-16(15)23/h1-10H/b18-10+
• InChIKey: FCTXKJYUHWAGCA-VCHYOVAHSA-N
• XLogP: 7.42
• TPSA: 33.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.25
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

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

The IUPAC name of (5E)-3-(4-bromophenyl)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126349988) is (5E)-3-(4-bromophenyl)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(4-bromophenyl)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)SC(=S)N1c1ccc(Br)cc1.

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

The InChIKey is FCTXKJYUHWAGCA-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H10BrCl2NO2S2/c21-11-1-4-13(5-2-11)24-19(25)18(28-20(24)27)10-14-6-8-17(26-14)15-7-3-12(22)9-16(15)23/h1-10H/b18-10+.

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

(5E)-3-(4-bromophenyl)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 511.25 g/mol, XLogP of 7.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-bromophenyl)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126349988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).