(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

C26H27N5O6S — CID 126204016

About (5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126204016) has the molecular formula C26H27N5O6S and a molecular weight of 537.60 g/mol. Its IUPAC name is (5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126204016
• Molecular Formula: C26H27N5O6S
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.17
• IUPAC Name: (5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C26H27N5O6S/c32-24(29-10-8-27(9-11-29)20-4-2-1-3-5-20)18-30-25(33)23(38-26(30)34)17-19-16-21(31(35)36)6-7-22(19)28-12-14-37-15-13-28/h1-7,16-17H,8-15,18H2/b23-17-
• InChIKey: OYTRYXYDBASVET-QJOMJCCJSA-N
• XLogP: 2.82
• TPSA: 116.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 126204016) is (5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1=O)N1CCN(c2ccccc2)CC1.

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

The InChIKey is OYTRYXYDBASVET-QJOMJCCJSA-N. The full InChI is InChI=1S/C26H27N5O6S/c32-24(29-10-8-27(9-11-29)20-4-2-1-3-5-20)18-30-25(33)23(38-26(30)34)17-19-16-21(31(35)36)6-7-22(19)28-12-14-37-15-13-28/h1-7,16-17H,8-15,18H2/b23-17-.

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

(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 537.60 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126204016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).