(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one

C22H15BrClN3O2S — CID 18843397

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

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 18843397) has the molecular formula C22H15BrClN3O2S and a molecular weight of 500.81 g/mol. Its IUPAC name is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 18843397
• Molecular Formula: C22H15BrClN3O2S
• Molecular Weight: 500.81 g/mol
• Exact Mass: 498.98
• IUPAC Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1cccnc1Cl
• InChI: InChI=1S/C22H15BrClN3O2S/c1-2-12-27-21(28)19(30-22(27)26-17-4-3-11-25-20(17)24)13-16-9-10-18(29-16)14-5-7-15(23)8-6-14/h2-11,13H,1,12H2/b19-13+,26-22-
• InChIKey: WFBVHENYLCGHGV-HHGPXSHDSA-N
• XLogP: 6.55
• TPSA: 58.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.81
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(2-chloro-3-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 18843397) is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1cccnc1Cl.

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

The InChIKey is WFBVHENYLCGHGV-HHGPXSHDSA-N. The full InChI is InChI=1S/C22H15BrClN3O2S/c1-2-12-27-21(28)19(30-22(27)26-17-4-3-11-25-20(17)24)13-16-9-10-18(29-16)14-5-7-15(23)8-6-14/h2-11,13H,1,12H2/b19-13+,26-22-.

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

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 500.81 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 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-[(2-chloro-3-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).