(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

C27H23N5O6S — CID 22305068

About (5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 22305068) has the molecular formula C27H23N5O6S and a molecular weight of 545.58 g/mol. Its IUPAC name is (5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 22305068
• Molecular Formula: C27H23N5O6S
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.14
• IUPAC Name: (5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C27H23N5O6S/c33-25(30-14-12-29(13-15-30)20-4-2-1-3-5-20)18-31-26(34)23(39-27(31)35)16-19-6-9-22(10-7-19)38-24-11-8-21(17-28-24)32(36)37/h1-11,16-17H,12-15,18H2/b23-16-
• InChIKey: VPELDWBJKDEKTA-KQWNVCNZSA-N
• XLogP: 4.17
• TPSA: 126.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
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 (5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 22305068) is (5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O)N1CCN(c2ccccc2)CC1.

What is the InChIKey of (5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is VPELDWBJKDEKTA-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H23N5O6S/c33-25(30-14-12-29(13-15-30)20-4-2-1-3-5-20)18-31-26(34)23(39-27(31)35)16-19-6-9-22(10-7-19)38-24-11-8-21(17-28-24)32(36)37/h1-11,16-17H,12-15,18H2/b23-16-.

What are the key properties of (5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 545.58 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 22305068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).