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

C31H27N3O4S — CID 6002812

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

(5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 6002812) has the molecular formula C31H27N3O4S and a molecular weight of 537.64 g/mol. Its IUPAC name is (5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 6002812
• Molecular Formula: C31H27N3O4S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.17
• IUPAC Name: (5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C(=O)N1c1ccccc1CC
• InChI: InChI=1S/C31H27N3O4S/c1-4-21-10-6-8-12-26(21)32-31-33(27-13-9-7-11-22(27)5-2)30(35)29(39-31)19-24-15-17-28(38-24)25-16-14-23(34(36)37)18-20(25)3/h6-19H,4-5H2,1-3H3/b29-19+,32-31-
• InChIKey: DIBBTWJWQDCQPY-KQDKSACUSA-N
• XLogP: 8.10
• TPSA: 88.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
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)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 6002812) is (5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C(=O)N1c1ccccc1CC.

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

The InChIKey is DIBBTWJWQDCQPY-KQDKSACUSA-N. The full InChI is InChI=1S/C31H27N3O4S/c1-4-21-10-6-8-12-26(21)32-31-33(27-13-9-7-11-22(27)5-2)30(35)29(39-31)19-24-15-17-28(38-24)25-16-14-23(34(36)37)18-20(25)3/h6-19H,4-5H2,1-3H3/b29-19+,32-31-.

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

(5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 537.64 g/mol, XLogP of 8.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 6002812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).