N-(4-fluorophenyl)-3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C28H23FN4O4S2 — CID 126107477

About N-(4-fluorophenyl)-3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

N-(4-fluorophenyl)-3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126107477) has the molecular formula C28H23FN4O4S2 and a molecular weight of 562.65 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 126107477
• Molecular Formula: C28H23FN4O4S2
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.11
• IUPAC Name: N-(4-fluorophenyl)-3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: O=C(Nc1ccc(F)cc1)c1cccc(N2C(=O)/C(=C\c3cc([N+](=O)[O-])ccc3N3CCCCC3)SC2=S)c1
• InChI: InChI=1S/C28H23FN4O4S2/c29-20-7-9-21(10-8-20)30-26(34)18-5-4-6-22(15-18)32-27(35)25(39-28(32)38)17-19-16-23(33(36)37)11-12-24(19)31-13-2-1-3-14-31/h4-12,15-17H,1-3,13-14H2,(H,30,34)/b25-17+
• InChIKey: VUNSUPPHEDLXJC-KOEQRZSOSA-N
• XLogP: 6.38
• TPSA: 95.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', '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'}

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of N-(4-fluorophenyl)-3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126107477) is N-(4-fluorophenyl)-3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for N-(4-fluorophenyl)-3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for N-(4-fluorophenyl)-3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is O=C(Nc1ccc(F)cc1)c1cccc(N2C(=O)/C(=C\c3cc([N+](=O)[O-])ccc3N3CCCCC3)SC2=S)c1.

What is the InChIKey of N-(4-fluorophenyl)-3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is VUNSUPPHEDLXJC-KOEQRZSOSA-N. The full InChI is InChI=1S/C28H23FN4O4S2/c29-20-7-9-21(10-8-20)30-26(34)18-5-4-6-22(15-18)32-27(35)25(39-28(32)38)17-19-16-23(33(36)37)11-12-24(19)31-13-2-1-3-14-31/h4-12,15-17H,1-3,13-14H2,(H,30,34)/b25-17+.

What are the key properties of N-(4-fluorophenyl)-3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

N-(4-fluorophenyl)-3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 562.65 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126107477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).