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

C24H20BrNO2S2 — CID 6136423

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

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6136423) has the molecular formula C24H20BrNO2S2 and a molecular weight of 498.47 g/mol. Its IUPAC name is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6136423
• Molecular Formula: C24H20BrNO2S2
• Molecular Weight: 498.47 g/mol
• Exact Mass: 497.01
• IUPAC Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)SC2=S)cc1
• InChI: InChI=1S/C24H20BrNO2S2/c1-2-3-4-16-5-11-19(12-6-16)26-23(27)22(30-24(26)29)15-20-13-14-21(28-20)17-7-9-18(25)10-8-17/h5-15H,2-4H2,1H3/b22-15+
• InChIKey: HHSJUBKGZFYPCK-PXLXIMEGSA-N
• XLogP: 7.46
• TPSA: 33.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.47
LogP ≤ 5	7.46
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)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6136423) is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)SC2=S)cc1.

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

The InChIKey is HHSJUBKGZFYPCK-PXLXIMEGSA-N. The full InChI is InChI=1S/C24H20BrNO2S2/c1-2-3-4-16-5-11-19(12-6-16)26-23(27)22(30-24(26)29)15-20-13-14-21(28-20)17-7-9-18(25)10-8-17/h5-15H,2-4H2,1H3/b22-15+.

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

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 498.47 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6136423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).