2-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

C20H20N4O5S — CID 135453664

About 2-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 135453664) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
• PubChem CID: 135453664
• Molecular Formula: C20H20N4O5S
• Molecular Weight: 428.47 g/mol
• Exact Mass: 428.12
• IUPAC Name: 2-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
• SMILES: COc1ccc(NC(=O)CC2S/C(=N/c3cc(C)ccc3C)NC2=O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C20H20N4O5S/c1-11-4-5-12(2)15(8-11)22-20-23-19(26)17(30-20)10-18(25)21-14-7-6-13(29-3)9-16(14)24(27)28/h4-9,17H,10H2,1-3H3,(H,21,25)(H,22,23,26)
• InChIKey: PNYMRQNDQSFZGO-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 122.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.47
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 2-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?

The IUPAC name of 2-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 135453664) is 2-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.

What is the SMILES notation for 2-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?

The canonical SMILES for 2-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)CC2S/C(=N/c3cc(C)ccc3C)NC2=O)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?

The InChIKey is PNYMRQNDQSFZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-11-4-5-12(2)15(8-11)22-20-23-19(26)17(30-20)10-18(25)21-14-7-6-13(29-3)9-16(14)24(27)28/h4-9,17H,10H2,1-3H3,(H,21,25)(H,22,23,26).

What are the key properties of 2-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?

2-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 428.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 135453664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).