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

C19H14BrNOS2 — CID 2299082

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

(5E)-3-benzyl-5-[(E)-3-(4-bromophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2299082) has the molecular formula C19H14BrNOS2 and a molecular weight of 416.37 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(E)-3-(4-bromophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-5-[(E)-3-(4-bromophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2299082
• Molecular Formula: C19H14BrNOS2
• Molecular Weight: 416.37 g/mol
• Exact Mass: 414.97
• IUPAC Name: (5E)-3-benzyl-5-[(E)-3-(4-bromophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\C=C\c2ccc(Br)cc2)SC(=S)N1Cc1ccccc1
• InChI: InChI=1S/C19H14BrNOS2/c20-16-11-9-14(10-12-16)7-4-8-17-18(22)21(19(23)24-17)13-15-5-2-1-3-6-15/h1-12H,13H2/b7-4+,17-8+
• InChIKey: CMSQBTLPQDJVAX-AQHRCUNFSA-N
• XLogP: 5.41
• TPSA: 20.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.37
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)-3-benzyl-5-[(E)-3-(4-bromophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-5-[(E)-3-(4-bromophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2299082) is (5E)-3-benzyl-5-[(E)-3-(4-bromophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-benzyl-5-[(E)-3-(4-bromophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\C=C\c2ccc(Br)cc2)SC(=S)N1Cc1ccccc1.

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

The InChIKey is CMSQBTLPQDJVAX-AQHRCUNFSA-N. The full InChI is InChI=1S/C19H14BrNOS2/c20-16-11-9-14(10-12-16)7-4-8-17-18(22)21(19(23)24-17)13-15-5-2-1-3-6-15/h1-12H,13H2/b7-4+,17-8+.

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

(5E)-3-benzyl-5-[(E)-3-(4-bromophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 416.37 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-5-[(E)-3-(4-bromophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2299082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).