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

C21H19N3O5S2 — CID 16963488

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

4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide (PubChem CID 16963488) has the molecular formula C21H19N3O5S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide
• PubChem CID: 16963488
• Molecular Formula: C21H19N3O5S2
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.08
• IUPAC Name: 4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide
• SMILES: COc1ccccc1/C=C1\SC(=S)N(CCCC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O
• InChI: InChI=1S/C21H19N3O5S2/c1-29-17-6-3-2-5-14(17)13-18-20(26)23(21(30)31-18)12-4-7-19(25)22-15-8-10-16(11-9-15)24(27)28/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,22,25)/b18-13-
• InChIKey: BMLUTVNZJLDAIQ-AQTBWJFISA-N
• XLogP: 4.22
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	4.22
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': '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-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide?

The IUPAC name of 4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide (CID 16963488) is 4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide.

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

The canonical SMILES for 4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide is COc1ccccc1/C=C1\SC(=S)N(CCCC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O.

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

The InChIKey is BMLUTVNZJLDAIQ-AQTBWJFISA-N. The full InChI is InChI=1S/C21H19N3O5S2/c1-29-17-6-3-2-5-14(17)13-18-20(26)23(21(30)31-18)12-4-7-19(25)22-15-8-10-16(11-9-15)24(27)28/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,22,25)/b18-13-.

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

4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide has a molecular weight of 457.53 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide is sourced from PubChem (CID 16963488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).