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

C24H24N4O6S2 — CID 46742277

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

(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 46742277) has the molecular formula C24H24N4O6S2 and a molecular weight of 528.61 g/mol. Its IUPAC name is (5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 46742277
• Molecular Formula: C24H24N4O6S2
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.11
• IUPAC Name: (5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-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\c2ccc(SCCO)c([N+](=O)[O-])c2)C1=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C24H24N4O6S2/c29-12-13-35-20-7-6-17(14-19(20)28(33)34)15-21-23(31)27(24(32)36-21)16-22(30)26-10-8-25(9-11-26)18-4-2-1-3-5-18/h1-7,14-15,29H,8-13,16H2/b21-15-
• InChIKey: VFTCZPVFRAZXEZ-QNGOZBTKSA-N
• XLogP: 3.06
• TPSA: 124.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 46742277) is (5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-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-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-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\c2ccc(SCCO)c([N+](=O)[O-])c2)C1=O)N1CCN(c2ccccc2)CC1.

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

The InChIKey is VFTCZPVFRAZXEZ-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H24N4O6S2/c29-12-13-35-20-7-6-17(14-19(20)28(33)34)15-21-23(31)27(24(32)36-21)16-22(30)26-10-8-25(9-11-26)18-4-2-1-3-5-18/h1-7,14-15,29H,8-13,16H2/b21-15-.

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

(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 528.61 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46742277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).