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

C28H21ClN4O5S — CID 126251416

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

N-(2-chlorophenyl)-2-[(5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126251416) has the molecular formula C28H21ClN4O5S and a molecular weight of 561.02 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[(5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126251416
• Molecular Formula: C28H21ClN4O5S
• Molecular Weight: 561.02 g/mol
• Exact Mass: 560.09
• IUPAC Name: N-(2-chlorophenyl)-2-[(5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H21ClN4O5S/c1-17-21(20-6-2-5-9-24(20)31(17)15-18-10-12-19(13-11-18)33(37)38)14-25-27(35)32(28(36)39-25)16-26(34)30-23-8-4-3-7-22(23)29/h2-14H,15-16H2,1H3,(H,30,34)/b25-14+
• InChIKey: PLUDVOHFIBYRPT-AFUMVMLFSA-N
• XLogP: 6.23
• TPSA: 114.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.02
LogP ≤ 5	6.23
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-(2-chlorophenyl)-2-[(5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[(5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126251416) is N-(2-chlorophenyl)-2-[(5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2-chlorophenyl)-2-[(5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is PLUDVOHFIBYRPT-AFUMVMLFSA-N. The full InChI is InChI=1S/C28H21ClN4O5S/c1-17-21(20-6-2-5-9-24(20)31(17)15-18-10-12-19(13-11-18)33(37)38)14-25-27(35)32(28(36)39-25)16-26(34)30-23-8-4-3-7-22(23)29/h2-14H,15-16H2,1H3,(H,30,34)/b25-14+.

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

N-(2-chlorophenyl)-2-[(5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 561.02 g/mol, XLogP of 6.23, 7 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-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126251416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).