3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide

C20H17N3O4S2 — CID 2905473

About 3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide

3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide (PubChem CID 2905473) has the molecular formula C20H17N3O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide
• PubChem CID: 2905473
• Molecular Formula: C20H17N3O4S2
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.07
• IUPAC Name: 3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide
• SMILES: Cc1ccc(C=C2SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1
• InChI: InChI=1S/C20H17N3O4S2/c1-13-2-4-14(5-3-13)12-17-19(25)22(20(28)29-17)11-10-18(24)21-15-6-8-16(9-7-15)23(26)27/h2-9,12H,10-11H2,1H3,(H,21,24)
• InChIKey: KWWPMICWHSIGEB-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide?

The IUPAC name of 3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide (CID 2905473) is 3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide.

What is the SMILES notation for 3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide?

The canonical SMILES for 3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide is Cc1ccc(C=C2SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1.

What is the InChIKey of 3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide?

The InChIKey is KWWPMICWHSIGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S2/c1-13-2-4-14(5-3-13)12-17-19(25)22(20(28)29-17)11-10-18(24)21-15-6-8-16(9-7-15)23(26)27/h2-9,12H,10-11H2,1H3,(H,21,24).

What are the key properties of 3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide?

3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide has a molecular weight of 427.51 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 2905473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).