N-naphthalen-1-yl-2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C27H20N4O5S — CID 126280716

About N-naphthalen-1-yl-2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-naphthalen-1-yl-2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126280716) has the molecular formula C27H20N4O5S and a molecular weight of 512.55 g/mol. Its IUPAC name is N-naphthalen-1-yl-2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126280716
• Molecular Formula: C27H20N4O5S
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.12
• IUPAC Name: N-naphthalen-1-yl-2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2cccn2Cc2ccccc2[N+](=O)[O-])C1=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C27H20N4O5S/c32-25(28-22-12-5-9-18-7-1-3-11-21(18)22)17-30-26(33)24(37-27(30)34)15-20-10-6-14-29(20)16-19-8-2-4-13-23(19)31(35)36/h1-15H,16-17H2,(H,28,32)/b24-15+
• InChIKey: PMOCVWMINGYSRZ-BUVRLJJBSA-N
• XLogP: 5.27
• TPSA: 114.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	5.27
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-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-naphthalen-1-yl-2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126280716) is N-naphthalen-1-yl-2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-naphthalen-1-yl-2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2cccn2Cc2ccccc2[N+](=O)[O-])C1=O)Nc1cccc2ccccc12.

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

The InChIKey is PMOCVWMINGYSRZ-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H20N4O5S/c32-25(28-22-12-5-9-18-7-1-3-11-21(18)22)17-30-26(33)24(37-27(30)34)15-20-10-6-14-29(20)16-19-8-2-4-13-23(19)31(35)36/h1-15H,16-17H2,(H,28,32)/b24-15+.

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

N-naphthalen-1-yl-2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 512.55 g/mol, XLogP of 5.27, 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-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126280716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).