N-(2-hydroxy-5-nitrophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C22H19N3O5S2 — CID 6531587

About N-(2-hydroxy-5-nitrophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

N-(2-hydroxy-5-nitrophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 6531587) has the molecular formula C22H19N3O5S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-(2-hydroxy-5-nitrophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(2-hydroxy-5-nitrophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 6531587
• Molecular Formula: C22H19N3O5S2
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.08
• IUPAC Name: N-(2-hydroxy-5-nitrophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O
• InChI: InChI=1S/C22H19N3O5S2/c26-18-12-11-16(25(29)30)14-17(18)23-20(27)10-5-13-24-21(28)19(32-22(24)31)9-4-8-15-6-2-1-3-7-15/h1-4,6-9,11-12,14,26H,5,10,13H2,(H,23,27)/b8-4+,19-9-
• InChIKey: RQFVJMXRAYAJNA-DURWOYGOSA-N
• XLogP: 4.48
• TPSA: 112.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	4.48
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-5-nitrophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-(2-hydroxy-5-nitrophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 6531587) is N-(2-hydroxy-5-nitrophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

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

The canonical SMILES for N-(2-hydroxy-5-nitrophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O.

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

The InChIKey is RQFVJMXRAYAJNA-DURWOYGOSA-N. The full InChI is InChI=1S/C22H19N3O5S2/c26-18-12-11-16(25(29)30)14-17(18)23-20(27)10-5-13-24-21(28)19(32-22(24)31)9-4-8-15-6-2-1-3-7-15/h1-4,6-9,11-12,14,26H,5,10,13H2,(H,23,27)/b8-4+,19-9-.

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

N-(2-hydroxy-5-nitrophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 469.54 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxy-5-nitrophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 6531587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).