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

C29H18F3N3O6S — CID 126279728

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

N-naphthalen-1-yl-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126279728) has the molecular formula C29H18F3N3O6S and a molecular weight of 593.54 g/mol. Its IUPAC name is N-naphthalen-1-yl-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-naphthalen-1-yl-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126279728
• Molecular Formula: C29H18F3N3O6S
• Molecular Weight: 593.54 g/mol
• Exact Mass: 593.09
• IUPAC Name: N-naphthalen-1-yl-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)Nc1cccc2ccccc12
• InChI: InChI=1S/C29H18F3N3O6S/c30-29(31,32)19-12-13-24(22(15-19)35(39)40)41-23-11-4-2-7-18(23)14-25-27(37)34(28(38)42-25)16-26(36)33-21-10-5-8-17-6-1-3-9-20(17)21/h1-15H,16H2,(H,33,36)/b25-14+
• InChIKey: JXXNLHUWGVJVMF-AFUMVMLFSA-N
• XLogP: 7.23
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.54
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-naphthalen-1-yl-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-naphthalen-1-yl-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126279728) is N-naphthalen-1-yl-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-naphthalen-1-yl-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-naphthalen-1-yl-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)Nc1cccc2ccccc12.

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

The InChIKey is JXXNLHUWGVJVMF-AFUMVMLFSA-N. The full InChI is InChI=1S/C29H18F3N3O6S/c30-29(31,32)19-12-13-24(22(15-19)35(39)40)41-23-11-4-2-7-18(23)14-25-27(37)34(28(38)42-25)16-26(36)33-21-10-5-8-17-6-1-3-9-20(17)21/h1-15H,16H2,(H,33,36)/b25-14+.

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

N-naphthalen-1-yl-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 593.54 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-1-yl-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 126279728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).