2-[2-(1,3-benzodioxol-5-ylimino)-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

C25H27N5O8S — CID 3426662

About 2-[2-(1,3-benzodioxol-5-ylimino)-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[2-(1,3-benzodioxol-5-ylimino)-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 3426662) has the molecular formula C25H27N5O8S and a molecular weight of 557.59 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylimino)-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzodioxol-5-ylimino)-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
• PubChem CID: 3426662
• Molecular Formula: C25H27N5O8S
• Molecular Weight: 557.59 g/mol
• Exact Mass: 557.16
• IUPAC Name: 2-[2-(1,3-benzodioxol-5-ylimino)-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
• SMILES: COc1ccc(NC(=O)CC2S/C(=N\c3ccc4c(c3)OCO4)N(CCN3CCOCC3)C2=O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H27N5O8S/c1-35-17-3-4-18(19(13-17)30(33)34)27-23(31)14-22-24(32)29(7-6-28-8-10-36-11-9-28)25(39-22)26-16-2-5-20-21(12-16)38-15-37-20/h2-5,12-13,22H,6-11,14-15H2,1H3,(H,27,31)/b26-25-
• InChIKey: OXEBXVJCTAMSCI-QPLCGJKRSA-N
• XLogP: 2.62
• TPSA: 145.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.59
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 2-[2-(1,3-benzodioxol-5-ylimino)-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?

The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylimino)-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 3426662) is 2-[2-(1,3-benzodioxol-5-ylimino)-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.

What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylimino)-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?

The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylimino)-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)CC2S/C(=N\c3ccc4c(c3)OCO4)N(CCN3CCOCC3)C2=O)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylimino)-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?

The InChIKey is OXEBXVJCTAMSCI-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H27N5O8S/c1-35-17-3-4-18(19(13-17)30(33)34)27-23(31)14-22-24(32)29(7-6-28-8-10-36-11-9-28)25(39-22)26-16-2-5-20-21(12-16)38-15-37-20/h2-5,12-13,22H,6-11,14-15H2,1H3,(H,27,31)/b26-25-.

What are the key properties of 2-[2-(1,3-benzodioxol-5-ylimino)-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?

2-[2-(1,3-benzodioxol-5-ylimino)-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 557.59 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzodioxol-5-ylimino)-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 3426662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).