(5Z)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C22H20N4O7S2 — CID 177371157

About (5Z)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 177371157) has the molecular formula C22H20N4O7S2 and a molecular weight of 516.56 g/mol. Its IUPAC name is (5Z)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 177371157
• Molecular Formula: C22H20N4O7S2
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.08
• IUPAC Name: (5Z)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O
• InChI: InChI=1S/C22H20N4O7S2/c27-20(15-23-10-12-24(13-11-23)35(32,33)18-4-2-1-3-5-18)25-21(28)19(34-22(25)29)14-16-6-8-17(9-7-16)26(30)31/h1-9,14H,10-13,15H2/b19-14-
• InChIKey: DMYLDSPQYXRIMO-RGEXLXHISA-N
• XLogP: 2.16
• TPSA: 138.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	2.16
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)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 177371157) is (5Z)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O.

What is the InChIKey of (5Z)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is DMYLDSPQYXRIMO-RGEXLXHISA-N. The full InChI is InChI=1S/C22H20N4O7S2/c27-20(15-23-10-12-24(13-11-23)35(32,33)18-4-2-1-3-5-18)25-21(28)19(34-22(25)29)14-16-6-8-17(9-7-16)26(30)31/h1-9,14H,10-13,15H2/b19-14-.

What are the key properties of (5Z)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 516.56 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 177371157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).