5-[(3-bromophenyl)methylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H19BrN2O2S2 — CID 2886654

About 5-[(3-bromophenyl)methylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(3-bromophenyl)methylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2886654) has the molecular formula C18H19BrN2O2S2 and a molecular weight of 439.40 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(3-bromophenyl)methylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2886654
• Molecular Formula: C18H19BrN2O2S2
• Molecular Weight: 439.40 g/mol
• Exact Mass: 438.01
• IUPAC Name: 5-[(3-bromophenyl)methylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C(CCCN1C(=O)C(=Cc2cccc(Br)c2)SC1=S)N1CCCC1
• InChI: InChI=1S/C18H19BrN2O2S2/c19-14-6-3-5-13(11-14)12-15-17(23)21(18(24)25-15)10-4-7-16(22)20-8-1-2-9-20/h3,5-6,11-12H,1-2,4,7-10H2
• InChIKey: UUBGRMFJYFMBEH-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.40
LogP ≤ 5	4.05
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 5-[(3-bromophenyl)methylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(3-bromophenyl)methylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2886654) is 5-[(3-bromophenyl)methylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(3-bromophenyl)methylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(3-bromophenyl)methylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C(CCCN1C(=O)C(=Cc2cccc(Br)c2)SC1=S)N1CCCC1.

What is the InChIKey of 5-[(3-bromophenyl)methylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UUBGRMFJYFMBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S2/c19-14-6-3-5-13(11-14)12-15-17(23)21(18(24)25-15)10-4-7-16(22)20-8-1-2-9-20/h3,5-6,11-12H,1-2,4,7-10H2.

What are the key properties of 5-[(3-bromophenyl)methylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[(3-bromophenyl)methylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 439.40 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-bromophenyl)methylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2886654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).