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

C21H17N3O5S2 — CID 6531729

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

N-(2-hydroxy-5-nitrophenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 6531729) has the molecular formula C21H17N3O5S2 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-(2-hydroxy-5-nitrophenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-hydroxy-5-nitrophenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 6531729
• Molecular Formula: C21H17N3O5S2
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.06
• IUPAC Name: N-(2-hydroxy-5-nitrophenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• SMILES: CC(/C=C1\SC(=S)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2O)C1=O)=C\c1ccccc1
• InChI: InChI=1S/C21H17N3O5S2/c1-13(9-14-5-3-2-4-6-14)10-18-20(27)23(21(30)31-18)12-19(26)22-16-11-15(24(28)29)7-8-17(16)25/h2-11,25H,12H2,1H3,(H,22,26)/b13-9+,18-10-
• InChIKey: JOYLCICRYRTRFA-LDFNIPPCSA-N
• XLogP: 4.09
• TPSA: 112.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	4.09
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)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2-hydroxy-5-nitrophenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 6531729) is N-(2-hydroxy-5-nitrophenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2-hydroxy-5-nitrophenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is CC(/C=C1\SC(=S)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2O)C1=O)=C\c1ccccc1.

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

The InChIKey is JOYLCICRYRTRFA-LDFNIPPCSA-N. The full InChI is InChI=1S/C21H17N3O5S2/c1-13(9-14-5-3-2-4-6-14)10-18-20(27)23(21(30)31-18)12-19(26)22-16-11-15(24(28)29)7-8-17(16)25/h2-11,25H,12H2,1H3,(H,22,26)/b13-9+,18-10-.

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

N-(2-hydroxy-5-nitrophenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 455.52 g/mol, XLogP of 4.09, 6 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)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 6531729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).