(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C21H14ClN3O4S — CID 137130299

About (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137130299) has the molecular formula C21H14ClN3O4S and a molecular weight of 439.88 g/mol. Its IUPAC name is (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137130299
• Molecular Formula: C21H14ClN3O4S
• Molecular Weight: 439.88 g/mol
• Exact Mass: 439.04
• IUPAC Name: (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)S2)cc1
• InChI: InChI=1S/C21H14ClN3O4S/c1-12-2-5-14(6-3-12)23-21-24-20(26)19(30-21)11-15-7-9-18(29-15)13-4-8-16(22)17(10-13)25(27)28/h2-11H,1H3,(H,23,24,26)/b19-11+
• InChIKey: KJYGWGMNPHCVLU-YBFXNURJSA-N
• XLogP: 5.71
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.88
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137130299) is (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)S2)cc1.

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

The InChIKey is KJYGWGMNPHCVLU-YBFXNURJSA-N. The full InChI is InChI=1S/C21H14ClN3O4S/c1-12-2-5-14(6-3-12)23-21-24-20(26)19(30-21)11-15-7-9-18(29-15)13-4-8-16(22)17(10-13)25(27)28/h2-11H,1H3,(H,23,24,26)/b19-11+.

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

(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 439.88 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137130299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).