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

C20H16N4O4S2 — CID 18844721

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

(2E,5E)-3-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one (PubChem CID 18844721) has the molecular formula C20H16N4O4S2 and a molecular weight of 440.51 g/mol. Its IUPAC name is (2E,5E)-3-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5E)-3-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
• PubChem CID: 18844721
• Molecular Formula: C20H16N4O4S2
• Molecular Weight: 440.51 g/mol
• Exact Mass: 440.06
• IUPAC Name: (2E,5E)-3-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(-c2ccc(/C=C3/S/C(=N/c4nc(C)cs4)N(C)C3=O)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C20H16N4O4S2/c1-11-4-6-14(15(8-11)24(26)27)16-7-5-13(28-16)9-17-18(25)23(3)20(30-17)22-19-21-12(2)10-29-19/h4-10H,1-3H3/b17-9+,22-20+
• InChIKey: NLLGWXWHJAYJNW-HUEMVUINSA-N
• XLogP: 5.16
• TPSA: 101.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.51
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 (2E,5E)-3-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5E)-3-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one (CID 18844721) is (2E,5E)-3-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5E)-3-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one is Cc1ccc(-c2ccc(/C=C3/S/C(=N/c4nc(C)cs4)N(C)C3=O)o2)c([N+](=O)[O-])c1.

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

The InChIKey is NLLGWXWHJAYJNW-HUEMVUINSA-N. The full InChI is InChI=1S/C20H16N4O4S2/c1-11-4-6-14(15(8-11)24(26)27)16-7-5-13(28-16)9-17-18(25)23(3)20(30-17)22-19-21-12(2)10-29-19/h4-10H,1-3H3/b17-9+,22-20+.

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

(2E,5E)-3-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one has a molecular weight of 440.51 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-3-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18844721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).