[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C16H16N2O7S — CID 7861631

About [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 7861631) has the molecular formula C16H16N2O7S and a molecular weight of 380.38 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
• PubChem CID: 7861631
• Molecular Formula: C16H16N2O7S
• Molecular Weight: 380.38 g/mol
• Exact Mass: 380.07
• IUPAC Name: [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
• SMILES: O=C(COC(=O)[C@@H]1COc2ccccc2O1)NCCN1C(=O)CSC1=O
• InChI: InChI=1S/C16H16N2O7S/c19-13(17-5-6-18-14(20)9-26-16(18)22)8-24-15(21)12-7-23-10-3-1-2-4-11(10)25-12/h1-4,12H,5-9H2,(H,17,19)/t12-/m0/s1
• InChIKey: VUPAVYGJHHNRBV-LBPRGKRZSA-N
• XLogP: 0.18
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.38
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 7861631) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(COC(=O)[C@@H]1COc2ccccc2O1)NCCN1C(=O)CSC1=O.

What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The InChIKey is VUPAVYGJHHNRBV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N2O7S/c19-13(17-5-6-18-14(20)9-26-16(18)22)8-24-15(21)12-7-23-10-3-1-2-4-11(10)25-12/h1-4,12H,5-9H2,(H,17,19)/t12-/m0/s1.

What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 380.38 g/mol, XLogP of 0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 7861631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).