[2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C23H21N3O7S — CID 16578932

About [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

[2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 16578932) has the molecular formula C23H21N3O7S and a molecular weight of 483.50 g/mol. Its IUPAC name is [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

• Compound Name: [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
• PubChem CID: 16578932
• Molecular Formula: C23H21N3O7S
• Molecular Weight: 483.50 g/mol
• Exact Mass: 483.11
• IUPAC Name: [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
• SMILES: O=C(COC(=O)c1ccc2c(c1)OCCCO2)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O
• InChI: InChI=1S/C23H21N3O7S/c27-20(14-33-22(29)16-4-5-17-18(12-16)32-10-2-9-31-17)25-7-8-26-21(28)19(34-23(26)30)11-15-3-1-6-24-13-15/h1,3-6,11-13H,2,7-10,14H2,(H,25,27)/b19-11-
• InChIKey: YUJFDQWBXUUAOW-ODLFYWEKSA-N
• XLogP: 2.25
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.50
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?

The IUPAC name of [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 16578932) is [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

What is the SMILES notation for [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?

The canonical SMILES for [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is O=C(COC(=O)c1ccc2c(c1)OCCCO2)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O.

What is the InChIKey of [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?

The InChIKey is YUJFDQWBXUUAOW-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H21N3O7S/c27-20(14-33-22(29)16-4-5-17-18(12-16)32-10-2-9-31-17)25-7-8-26-21(28)19(34-23(26)30)11-15-3-1-6-24-13-15/h1,3-6,11-13H,2,7-10,14H2,(H,25,27)/b19-11-.

What are the key properties of [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?

[2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 483.50 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 16578932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).