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

C22H21N3O6S2 — CID 2912866

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

4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)butanamide (PubChem CID 2912866) has the molecular formula C22H21N3O6S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)butanamide.

Molecular Properties

• Compound Name: 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)butanamide
• PubChem CID: 2912866
• Molecular Formula: C22H21N3O6S2
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.09
• IUPAC Name: 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)butanamide
• SMILES: COc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3ccccc3[N+](=O)[O-])C2=O)cc1OC
• InChI: InChI=1S/C22H21N3O6S2/c1-30-17-10-9-14(12-18(17)31-2)13-19-21(27)24(22(32)33-19)11-5-8-20(26)23-15-6-3-4-7-16(15)25(28)29/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,23,26)
• InChIKey: XMKULRREGBGIJE-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)butanamide (CID 2912866) is 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)butanamide.

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

The canonical SMILES for 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)butanamide is COc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3ccccc3[N+](=O)[O-])C2=O)cc1OC.

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

The InChIKey is XMKULRREGBGIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S2/c1-30-17-10-9-14(12-18(17)31-2)13-19-21(27)24(22(32)33-19)11-5-8-20(26)23-15-6-3-4-7-16(15)25(28)29/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,23,26).

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

4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)butanamide has a molecular weight of 487.56 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)butanamide is sourced from PubChem (CID 2912866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).