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

C27H21FN4O5S2 — CID 126106736

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

N-(4-fluorophenyl)-3-[(5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126106736) has the molecular formula C27H21FN4O5S2 and a molecular weight of 564.62 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-3-[(5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 126106736
• Molecular Formula: C27H21FN4O5S2
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.09
• IUPAC Name: N-(4-fluorophenyl)-3-[(5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)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-])ccc3N3CCOCC3)SC2=S)c1
• InChI: InChI=1S/C27H21FN4O5S2/c28-19-4-6-20(7-5-19)29-25(33)17-2-1-3-21(14-17)31-26(34)24(39-27(31)38)16-18-15-22(32(35)36)8-9-23(18)30-10-12-37-13-11-30/h1-9,14-16H,10-13H2,(H,29,33)/b24-16+
• InChIKey: VRHMDINWILTJOM-LFVJCYFKSA-N
• XLogP: 5.23
• TPSA: 105.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of N-(4-fluorophenyl)-3-[(5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126106736) is N-(4-fluorophenyl)-3-[(5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

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

The canonical SMILES for N-(4-fluorophenyl)-3-[(5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)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-])ccc3N3CCOCC3)SC2=S)c1.

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

The InChIKey is VRHMDINWILTJOM-LFVJCYFKSA-N. The full InChI is InChI=1S/C27H21FN4O5S2/c28-19-4-6-20(7-5-19)29-25(33)17-2-1-3-21(14-17)31-26(34)24(39-27(31)38)16-18-15-22(32(35)36)8-9-23(18)30-10-12-37-13-11-30/h1-9,14-16H,10-13H2,(H,29,33)/b24-16+.

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

N-(4-fluorophenyl)-3-[(5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 564.62 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-3-[(5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126106736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).