N-(4-morpholin-4-ylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C29H23F3N4O7S — CID 126155700

About N-(4-morpholin-4-ylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-morpholin-4-ylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126155700) has the molecular formula C29H23F3N4O7S and a molecular weight of 628.59 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-morpholin-4-ylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126155700
• Molecular Formula: C29H23F3N4O7S
• Molecular Weight: 628.59 g/mol
• Exact Mass: 628.12
• IUPAC Name: N-(4-morpholin-4-ylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1=O)Nc1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C29H23F3N4O7S/c30-29(31,32)19-5-10-24(22(16-19)36(40)41)43-23-4-2-1-3-18(23)15-25-27(38)35(28(39)44-25)17-26(37)33-20-6-8-21(9-7-20)34-11-13-42-14-12-34/h1-10,15-16H,11-14,17H2,(H,33,37)/b25-15+
• InChIKey: FVFWSHQDDMJICF-MFKUBSTISA-N
• XLogP: 5.92
• TPSA: 131.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.59
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 N-(4-morpholin-4-ylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-morpholin-4-ylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126155700) is N-(4-morpholin-4-ylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(4-morpholin-4-ylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1=O)Nc1ccc(N2CCOCC2)cc1.

What is the InChIKey of N-(4-morpholin-4-ylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is FVFWSHQDDMJICF-MFKUBSTISA-N. The full InChI is InChI=1S/C29H23F3N4O7S/c30-29(31,32)19-5-10-24(22(16-19)36(40)41)43-23-4-2-1-3-18(23)15-25-27(38)35(28(39)44-25)17-26(37)33-20-6-8-21(9-7-20)34-11-13-42-14-12-34/h1-10,15-16H,11-14,17H2,(H,33,37)/b25-15+.

What are the key properties of N-(4-morpholin-4-ylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(4-morpholin-4-ylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 628.59 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-morpholin-4-ylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126155700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).