[2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate

C21H18N4O7S — CID 16578313

About [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate

[2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate (PubChem CID 16578313) has the molecular formula C21H18N4O7S and a molecular weight of 470.46 g/mol. Its IUPAC name is [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

• Compound Name: [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
• PubChem CID: 16578313
• Molecular Formula: C21H18N4O7S
• Molecular Weight: 470.46 g/mol
• Exact Mass: 470.09
• IUPAC Name: [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
• SMILES: O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])NCCN1C(=O)S/C(=C\c2cccnc2)C1=O
• InChI: InChI=1S/C21H18N4O7S/c26-18(13-32-19(27)11-15-5-1-2-6-16(15)25(30)31)23-8-9-24-20(28)17(33-21(24)29)10-14-4-3-7-22-12-14/h1-7,10,12H,8-9,11,13H2,(H,23,26)/b17-10-
• InChIKey: KFCJIBIUPTWOBM-YVLHZVERSA-N
• XLogP: 1.93
• TPSA: 148.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.46
LogP ≤ 5	1.93
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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] 2-(2-nitrophenyl)acetate?

The IUPAC name of [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate (CID 16578313) is [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate.

What is the SMILES notation for [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate?

The canonical SMILES for [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate is O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])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] 2-(2-nitrophenyl)acetate?

The InChIKey is KFCJIBIUPTWOBM-YVLHZVERSA-N. The full InChI is InChI=1S/C21H18N4O7S/c26-18(13-32-19(27)11-15-5-1-2-6-16(15)25(30)31)23-8-9-24-20(28)17(33-21(24)29)10-14-4-3-7-22-12-14/h1-7,10,12H,8-9,11,13H2,(H,23,26)/b17-10-.

What are the key properties of [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate?

[2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 470.46 g/mol, XLogP of 1.93, 9 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] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 16578313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).