N-(3,4-dimethylphenyl)-2-[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C20H17N3O5S — CID 1312857

About N-(3,4-dimethylphenyl)-2-[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3,4-dimethylphenyl)-2-[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 1312857) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 1312857
• Molecular Formula: C20H17N3O5S
• Molecular Weight: 411.44 g/mol
• Exact Mass: 411.09
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3ccccc3[N+](=O)[O-])C2=O)cc1C
• InChI: InChI=1S/C20H17N3O5S/c1-12-7-8-15(9-13(12)2)21-18(24)11-22-19(25)17(29-20(22)26)10-14-5-3-4-6-16(14)23(27)28/h3-10H,11H2,1-2H3,(H,21,24)
• InChIKey: VKBPPQAGLBZVKE-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.44
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-(3,4-dimethylphenyl)-2-[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 1312857) is N-(3,4-dimethylphenyl)-2-[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3ccccc3[N+](=O)[O-])C2=O)cc1C.

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

The InChIKey is VKBPPQAGLBZVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-12-7-8-15(9-13(12)2)21-18(24)11-22-19(25)17(29-20(22)26)10-14-5-3-4-6-16(14)23(27)28/h3-10H,11H2,1-2H3,(H,21,24).

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

N-(3,4-dimethylphenyl)-2-[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 411.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 1312857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).