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

C26H21ClN4O6S — CID 126015365

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

(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126015365) has the molecular formula C26H21ClN4O6S and a molecular weight of 553.00 g/mol. Its IUPAC name is (5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126015365
• Molecular Formula: C26H21ClN4O6S
• Molecular Weight: 553.00 g/mol
• Exact Mass: 552.09
• IUPAC Name: (5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]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(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C26H21ClN4O6S/c27-20-8-6-17(14-21(20)31(35)36)22-9-7-19(37-22)15-23-25(33)30(26(34)38-23)16-24(32)29-12-10-28(11-13-29)18-4-2-1-3-5-18/h1-9,14-15H,10-13,16H2/b23-15-
• InChIKey: GTWVLANXMURKKZ-HAHDFKILSA-N
• XLogP: 4.89
• TPSA: 117.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.00
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 126015365) is (5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]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(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O)N1CCN(c2ccccc2)CC1.

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

The InChIKey is GTWVLANXMURKKZ-HAHDFKILSA-N. The full InChI is InChI=1S/C26H21ClN4O6S/c27-20-8-6-17(14-21(20)31(35)36)22-9-7-19(37-22)15-23-25(33)30(26(34)38-23)16-24(32)29-12-10-28(11-13-29)18-4-2-1-3-5-18/h1-9,14-15H,10-13,16H2/b23-15-.

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

(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 553.00 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126015365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).