(5E)-5-benzylidene-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C16H9BrClNOS2 — CID 126346229

About (5E)-5-benzylidene-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-benzylidene-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126346229) has the molecular formula C16H9BrClNOS2 and a molecular weight of 410.75 g/mol. Its IUPAC name is (5E)-5-benzylidene-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-benzylidene-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126346229
• Molecular Formula: C16H9BrClNOS2
• Molecular Weight: 410.75 g/mol
• Exact Mass: 408.90
• IUPAC Name: (5E)-5-benzylidene-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccccc2)SC(=S)N1c1ccc(Br)c(Cl)c1
• InChI: InChI=1S/C16H9BrClNOS2/c17-12-7-6-11(9-13(12)18)19-15(20)14(22-16(19)21)8-10-4-2-1-3-5-10/h1-9H/b14-8+
• InChIKey: QIKVTDFZTGZZRY-RIYZIHGNSA-N
• XLogP: 5.51
• TPSA: 20.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.75
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-benzylidene-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-benzylidene-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126346229) is (5E)-5-benzylidene-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-benzylidene-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-benzylidene-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccccc2)SC(=S)N1c1ccc(Br)c(Cl)c1.

What is the InChIKey of (5E)-5-benzylidene-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is QIKVTDFZTGZZRY-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H9BrClNOS2/c17-12-7-6-11(9-13(12)18)19-15(20)14(22-16(19)21)8-10-4-2-1-3-5-10/h1-9H/b14-8+.

What are the key properties of (5E)-5-benzylidene-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-benzylidene-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 410.75 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-benzylidene-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126346229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).