N-(4-methoxy-2-nitrophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide

C24H26N4O7S — CID 26860462

About N-(4-methoxy-2-nitrophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide

N-(4-methoxy-2-nitrophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide (PubChem CID 26860462) has the molecular formula C24H26N4O7S and a molecular weight of 514.56 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-methoxy-2-nitrophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 26860462
• Molecular Formula: C24H26N4O7S
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.15
• IUPAC Name: N-(4-methoxy-2-nitrophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide
• SMILES: COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])C(=O)N2C[C@@H]2CCCO2)cc1
• InChI: InChI=1S/C24H26N4O7S/c1-33-16-7-5-15(6-8-16)25-24-27(14-18-4-3-11-35-18)23(30)21(36-24)13-22(29)26-19-10-9-17(34-2)12-20(19)28(31)32/h5-10,12,18,21H,3-4,11,13-14H2,1-2H3,(H,26,29)/b25-24-/t18-,21+/m0/s1
• InChIKey: UPHBUCVDIAKDET-QSUSDHOKSA-N
• XLogP: 3.75
• TPSA: 132.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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-(4-methoxy-2-nitrophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(4-methoxy-2-nitrophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide (CID 26860462) is N-(4-methoxy-2-nitrophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide is COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])C(=O)N2C[C@@H]2CCCO2)cc1.

What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is UPHBUCVDIAKDET-QSUSDHOKSA-N. The full InChI is InChI=1S/C24H26N4O7S/c1-33-16-7-5-15(6-8-16)25-24-27(14-18-4-3-11-35-18)23(30)21(36-24)13-22(29)26-19-10-9-17(34-2)12-20(19)28(31)32/h5-10,12,18,21H,3-4,11,13-14H2,1-2H3,(H,26,29)/b25-24-/t18-,21+/m0/s1.

What are the key properties of N-(4-methoxy-2-nitrophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide?

N-(4-methoxy-2-nitrophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 514.56 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxy-2-nitrophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 26860462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).