[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate

C27H21N3O7S — CID 135609846

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate (PubChem CID 135609846) has the molecular formula C27H21N3O7S and a molecular weight of 531.55 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate.

Molecular Properties

• Compound Name: [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
• PubChem CID: 135609846
• Molecular Formula: C27H21N3O7S
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.11
• IUPAC Name: [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
• SMILES: O=C(CC1S/C(=N/c2ccccc2)NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C27H21N3O7S/c31-20(17-8-11-21-22(12-17)37-15-36-21)14-35-26(34)16-6-9-19(10-7-16)28-24(32)13-23-25(33)30-27(38-23)29-18-4-2-1-3-5-18/h1-12,23H,13-15H2,(H,28,32)(H,29,30,33)
• InChIKey: XVRNTTOVBSVEJD-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 132.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?

The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate (CID 135609846) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate.

What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?

The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate is O=C(CC1S/C(=N/c2ccccc2)NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?

The InChIKey is XVRNTTOVBSVEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O7S/c31-20(17-8-11-21-22(12-17)37-15-36-21)14-35-26(34)16-6-9-19(10-7-16)28-24(32)13-23-25(33)30-27(38-23)29-18-4-2-1-3-5-18/h1-12,23H,13-15H2,(H,28,32)(H,29,30,33).

What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate has a molecular weight of 531.55 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate is sourced from PubChem (CID 135609846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).