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

C26H21N3O5S2 — CID 16630426

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

N-(4-nitrophenyl)-4-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 16630426) has the molecular formula C26H21N3O5S2 and a molecular weight of 519.60 g/mol. Its IUPAC name is N-(4-nitrophenyl)-4-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(4-nitrophenyl)-4-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 16630426
• Molecular Formula: C26H21N3O5S2
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.09
• IUPAC Name: N-(4-nitrophenyl)-4-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: O=C(CCCN1C(=O)/C(=C/c2cccc(Oc3ccccc3)c2)SC1=S)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H21N3O5S2/c30-24(27-19-11-13-20(14-12-19)29(32)33)10-5-15-28-25(31)23(36-26(28)35)17-18-6-4-9-22(16-18)34-21-7-2-1-3-8-21/h1-4,6-9,11-14,16-17H,5,10,15H2,(H,27,30)/b23-17-
• InChIKey: RAIMDYBMPQIPQK-QJOMJCCJSA-N
• XLogP: 6.01
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	6.01
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 N-(4-nitrophenyl)-4-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-(4-nitrophenyl)-4-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 16630426) is N-(4-nitrophenyl)-4-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

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

The canonical SMILES for N-(4-nitrophenyl)-4-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is O=C(CCCN1C(=O)/C(=C/c2cccc(Oc3ccccc3)c2)SC1=S)Nc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is RAIMDYBMPQIPQK-QJOMJCCJSA-N. The full InChI is InChI=1S/C26H21N3O5S2/c30-24(27-19-11-13-20(14-12-19)29(32)33)10-5-15-28-25(31)23(36-26(28)35)17-18-6-4-9-22(16-18)34-21-7-2-1-3-8-21/h1-4,6-9,11-14,16-17H,5,10,15H2,(H,27,30)/b23-17-.

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

N-(4-nitrophenyl)-4-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 519.60 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-nitrophenyl)-4-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 16630426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).