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

C22H17N3O5S — CID 137100069

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

(5Z)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137100069) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137100069
• Molecular Formula: C22H17N3O5S
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.09
• IUPAC Name: (5Z)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)o1
• InChI: InChI=1S/C22H17N3O5S/c1-13-3-5-14(6-4-13)23-22-24-21(26)20(31-22)12-16-8-10-19(30-16)17-11-15(25(27)28)7-9-18(17)29-2/h3-12H,1-2H3,(H,23,24,26)/b20-12-
• InChIKey: YCPVDOKFNJTUHU-NDENLUEZSA-N
• XLogP: 5.06
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (5Z)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137100069) is (5Z)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)o1.

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

The InChIKey is YCPVDOKFNJTUHU-NDENLUEZSA-N. The full InChI is InChI=1S/C22H17N3O5S/c1-13-3-5-14(6-4-13)23-22-24-21(26)20(31-22)12-16-8-10-19(30-16)17-11-15(25(27)28)7-9-18(17)29-2/h3-12H,1-2H3,(H,23,24,26)/b20-12-.

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

(5Z)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 435.46 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137100069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).