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

C21H19N3O5S2 — CID 3844209

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

N-(2-hydroxy-4-nitrophenyl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 3844209) has the molecular formula C21H19N3O5S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-(2-hydroxy-4-nitrophenyl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(2-hydroxy-4-nitrophenyl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 3844209
• Molecular Formula: C21H19N3O5S2
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.08
• IUPAC Name: N-(2-hydroxy-4-nitrophenyl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: Cc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)cc1
• InChI: InChI=1S/C21H19N3O5S2/c1-13-4-6-14(7-5-13)11-18-20(27)23(21(30)31-18)10-2-3-19(26)22-16-9-8-15(24(28)29)12-17(16)25/h4-9,11-12,25H,2-3,10H2,1H3,(H,22,26)
• InChIKey: BQXCPZDDFZEMNW-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 112.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 N-(2-hydroxy-4-nitrophenyl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-(2-hydroxy-4-nitrophenyl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 3844209) is N-(2-hydroxy-4-nitrophenyl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

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

The canonical SMILES for N-(2-hydroxy-4-nitrophenyl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is Cc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)cc1.

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

The InChIKey is BQXCPZDDFZEMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S2/c1-13-4-6-14(7-5-13)11-18-20(27)23(21(30)31-18)10-2-3-19(26)22-16-9-8-15(24(28)29)12-17(16)25/h4-9,11-12,25H,2-3,10H2,1H3,(H,22,26).

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

N-(2-hydroxy-4-nitrophenyl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 457.53 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxy-4-nitrophenyl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 3844209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).