N-(2-methylphenyl)-2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C29H25N3O3S — CID 126352930

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

N-(2-methylphenyl)-2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126352930) has the molecular formula C29H25N3O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-methylphenyl)-2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126352930
• Molecular Formula: C29H25N3O3S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.16
• IUPAC Name: N-(2-methylphenyl)-2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4C)C3=O)c3ccccc32)cc1
• InChI: InChI=1S/C29H25N3O3S/c1-19-11-13-21(14-12-19)16-31-17-22(23-8-4-6-10-25(23)31)15-26-28(34)32(29(35)36-26)18-27(33)30-24-9-5-3-7-20(24)2/h3-15,17H,16,18H2,1-2H3,(H,30,33)/b26-15-
• InChIKey: NGVMZXYSBQZUOU-YSMPRRRNSA-N
• XLogP: 5.98
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-methylphenyl)-2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2-methylphenyl)-2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126352930) is N-(2-methylphenyl)-2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2-methylphenyl)-2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4C)C3=O)c3ccccc32)cc1.

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

The InChIKey is NGVMZXYSBQZUOU-YSMPRRRNSA-N. The full InChI is InChI=1S/C29H25N3O3S/c1-19-11-13-21(14-12-19)16-31-17-22(23-8-4-6-10-25(23)31)15-26-28(34)32(29(35)36-26)18-27(33)30-24-9-5-3-7-20(24)2/h3-15,17H,16,18H2,1-2H3,(H,30,33)/b26-15-.

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

N-(2-methylphenyl)-2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 495.60 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylphenyl)-2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126352930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).