N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide

C29H21BrN2O4S — CID 126348892

About N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide

N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126348892) has the molecular formula C29H21BrN2O4S and a molecular weight of 573.47 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126348892
• Molecular Formula: C29H21BrN2O4S
• Molecular Weight: 573.47 g/mol
• Exact Mass: 572.04
• IUPAC Name: N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C1=O)Nc1ccccc1Br
• InChI: InChI=1S/C29H21BrN2O4S/c30-23-12-6-7-13-24(23)31-27(33)17-32-28(34)26(37-29(32)35)16-22-21-11-5-4-10-20(21)14-15-25(22)36-18-19-8-2-1-3-9-19/h1-16H,17-18H2,(H,31,33)/b26-16+
• InChIKey: FDGYGJBVLKNRDK-WGOQTCKBSA-N
• XLogP: 6.86
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.47
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 126348892) is N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C1=O)Nc1ccccc1Br.

What is the InChIKey of N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is FDGYGJBVLKNRDK-WGOQTCKBSA-N. The full InChI is InChI=1S/C29H21BrN2O4S/c30-23-12-6-7-13-24(23)31-27(33)17-32-28(34)26(37-29(32)35)16-22-21-11-5-4-10-20(21)14-15-25(22)36-18-19-8-2-1-3-9-19/h1-16H,17-18H2,(H,31,33)/b26-16+.

What are the key properties of N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 573.47 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126348892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).