(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C20H16N4O5S — CID 1283924

About (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 1283924) has the molecular formula C20H16N4O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 1283924
• Molecular Formula: C20H16N4O5S
• Molecular Weight: 424.44 g/mol
• Exact Mass: 424.08
• IUPAC Name: (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(Cc4ccc([N+](=O)[O-])cc4)C3=O)ccc21
• InChI: InChI=1S/C20H16N4O5S/c1-21-15-8-5-13(9-16(15)22(2)19(21)26)10-17-18(25)23(20(27)30-17)11-12-3-6-14(7-4-12)24(28)29/h3-10H,11H2,1-2H3/b17-10+
• InChIKey: SYMKCPDALROBFC-LICLKQGHSA-N
• XLogP: 3.02
• TPSA: 107.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.44
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 1283924) is (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(Cc4ccc([N+](=O)[O-])cc4)C3=O)ccc21.

What is the InChIKey of (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is SYMKCPDALROBFC-LICLKQGHSA-N. The full InChI is InChI=1S/C20H16N4O5S/c1-21-15-8-5-13(9-16(15)22(2)19(21)26)10-17-18(25)23(20(27)30-17)11-12-3-6-14(7-4-12)24(28)29/h3-10H,11H2,1-2H3/b17-10+.

What are the key properties of (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 424.44 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1283924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).