(5E)-5-[(E)-3-(3-bromophenyl)prop-2-enylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

C18H12BrNOS2 — CID 50870484

About (5E)-5-[(E)-3-(3-bromophenyl)prop-2-enylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(E)-3-(3-bromophenyl)prop-2-enylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50870484) has the molecular formula C18H12BrNOS2 and a molecular weight of 402.34 g/mol. Its IUPAC name is (5E)-5-[(E)-3-(3-bromophenyl)prop-2-enylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(E)-3-(3-bromophenyl)prop-2-enylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50870484
• Molecular Formula: C18H12BrNOS2
• Molecular Weight: 402.34 g/mol
• Exact Mass: 400.95
• IUPAC Name: (5E)-5-[(E)-3-(3-bromophenyl)prop-2-enylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\C=C\c2cccc(Br)c2)SC(=S)N1c1ccccc1
• InChI: InChI=1S/C18H12BrNOS2/c19-14-8-4-6-13(12-14)7-5-11-16-17(21)20(18(22)23-16)15-9-2-1-3-10-15/h1-12H/b7-5+,16-11+
• InChIKey: LPEVYVIMUDPZAK-LLPGWTFISA-N
• XLogP: 5.41
• TPSA: 20.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.34
LogP ≤ 5	5.41
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-[(E)-3-(3-bromophenyl)prop-2-enylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(E)-3-(3-bromophenyl)prop-2-enylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50870484) is (5E)-5-[(E)-3-(3-bromophenyl)prop-2-enylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(E)-3-(3-bromophenyl)prop-2-enylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(E)-3-(3-bromophenyl)prop-2-enylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\C=C\c2cccc(Br)c2)SC(=S)N1c1ccccc1.

What is the InChIKey of (5E)-5-[(E)-3-(3-bromophenyl)prop-2-enylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is LPEVYVIMUDPZAK-LLPGWTFISA-N. The full InChI is InChI=1S/C18H12BrNOS2/c19-14-8-4-6-13(12-14)7-5-11-16-17(21)20(18(22)23-16)15-9-2-1-3-10-15/h1-12H/b7-5+,16-11+.

What are the key properties of (5E)-5-[(E)-3-(3-bromophenyl)prop-2-enylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[(E)-3-(3-bromophenyl)prop-2-enylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 402.34 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(E)-3-(3-bromophenyl)prop-2-enylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50870484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).