N-(2-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C25H16Br2ClN3O6S — CID 126244593

About N-(2-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126244593) has the molecular formula C25H16Br2ClN3O6S and a molecular weight of 681.75 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126244593
• Molecular Formula: C25H16Br2ClN3O6S
• Molecular Weight: 681.75 g/mol
• Exact Mass: 678.88
• IUPAC Name: N-(2-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C1=O)Nc1ccccc1Cl
• InChI: InChI=1S/C25H16Br2ClN3O6S/c26-17-9-15(10-18(27)23(17)37-13-14-4-3-5-16(8-14)31(35)36)11-21-24(33)30(25(34)38-21)12-22(32)29-20-7-2-1-6-19(20)28/h1-11H,12-13H2,(H,29,32)/b21-11+
• InChIKey: ZOGWUMHBMRQFQP-SRZZPIQSSA-N
• XLogP: 7.03
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.75
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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-(2-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126244593) is N-(2-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(2-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(2-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C1=O)Nc1ccccc1Cl.

What is the InChIKey of N-(2-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is ZOGWUMHBMRQFQP-SRZZPIQSSA-N. The full InChI is InChI=1S/C25H16Br2ClN3O6S/c26-17-9-15(10-18(27)23(17)37-13-14-4-3-5-16(8-14)31(35)36)11-21-24(33)30(25(34)38-21)12-22(32)29-20-7-2-1-6-19(20)28/h1-11H,12-13H2,(H,29,32)/b21-11+.

What are the key properties of N-(2-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(2-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 681.75 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126244593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).