(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C21H15BrN2O3S — CID 135403842

About (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135403842) has the molecular formula C21H15BrN2O3S and a molecular weight of 455.33 g/mol. Its IUPAC name is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135403842
• Molecular Formula: C21H15BrN2O3S
• Molecular Weight: 455.33 g/mol
• Exact Mass: 454.00
• IUPAC Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)S2)cc1
• InChI: InChI=1S/C21H15BrN2O3S/c1-26-16-8-6-15(7-9-16)23-21-24-20(25)19(28-21)12-17-10-11-18(27-17)13-2-4-14(22)5-3-13/h2-12H,1H3,(H,23,24,25)/b19-12+
• InChIKey: FYXYRFIPKOHKPF-XDHOZWIPSA-N
• XLogP: 5.61
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.33
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 135403842) is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)S2)cc1.

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

The InChIKey is FYXYRFIPKOHKPF-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H15BrN2O3S/c1-26-16-8-6-15(7-9-16)23-21-24-20(25)19(28-21)12-17-10-11-18(27-17)13-2-4-14(22)5-3-13/h2-12H,1H3,(H,23,24,25)/b19-12+.

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

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 455.33 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135403842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).