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

C18H16BrNO2S2 — CID 2131190

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

(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2131190) has the molecular formula C18H16BrNO2S2 and a molecular weight of 422.37 g/mol. Its IUPAC name is (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2131190
• Molecular Formula: C18H16BrNO2S2
• Molecular Weight: 422.37 g/mol
• Exact Mass: 420.98
• IUPAC Name: (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC[C@@H](C)N1C(=O)/C(=C\c2ccc(-c3cccc(Br)c3)o2)SC1=S
• InChI: InChI=1S/C18H16BrNO2S2/c1-3-11(2)20-17(21)16(24-18(20)23)10-14-7-8-15(22-14)12-5-4-6-13(19)9-12/h4-11H,3H2,1-2H3/b16-10+/t11-/m1/s1
• InChIKey: ZKUSORSMIGUWPK-HPUUJOOBSA-N
• XLogP: 5.71
• TPSA: 33.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.37
LogP ≤ 5	5.71
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-(3-bromophenyl)furan-2-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2131190) is (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@@H](C)N1C(=O)/C(=C\c2ccc(-c3cccc(Br)c3)o2)SC1=S.

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

The InChIKey is ZKUSORSMIGUWPK-HPUUJOOBSA-N. The full InChI is InChI=1S/C18H16BrNO2S2/c1-3-11(2)20-17(21)16(24-18(20)23)10-14-7-8-15(22-14)12-5-4-6-13(19)9-12/h4-11H,3H2,1-2H3/b16-10+/t11-/m1/s1.

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

(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 422.37 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2131190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).