6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)hexanamide

C23H23N3O5S2 — CID 4759094

About 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)hexanamide

6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)hexanamide (PubChem CID 4759094) has the molecular formula C23H23N3O5S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)hexanamide.

Molecular Properties

• Compound Name: 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)hexanamide
• PubChem CID: 4759094
• Molecular Formula: C23H23N3O5S2
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.11
• IUPAC Name: 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)hexanamide
• SMILES: COc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1
• InChI: InChI=1S/C23H23N3O5S2/c1-31-19-12-6-16(7-13-19)15-20-22(28)25(23(32)33-20)14-4-2-3-5-21(27)24-17-8-10-18(11-9-17)26(29)30/h6-13,15H,2-5,14H2,1H3,(H,24,27)
• InChIKey: RSTQQMGFEPGTOW-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)hexanamide?

The IUPAC name of 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)hexanamide (CID 4759094) is 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)hexanamide.

What is the SMILES notation for 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)hexanamide?

The canonical SMILES for 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)hexanamide is COc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1.

What is the InChIKey of 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)hexanamide?

The InChIKey is RSTQQMGFEPGTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S2/c1-31-19-12-6-16(7-13-19)15-20-22(28)25(23(32)33-20)14-4-2-3-5-21(27)24-17-8-10-18(11-9-17)26(29)30/h6-13,15H,2-5,14H2,1H3,(H,24,27).

What are the key properties of 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)hexanamide?

6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)hexanamide has a molecular weight of 485.59 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)hexanamide is sourced from PubChem (CID 4759094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).