2-[(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide

C30H25Cl2N3O3S — CID 126345527

About 2-[(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide

2-[(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 126345527) has the molecular formula C30H25Cl2N3O3S and a molecular weight of 578.52 g/mol. Its IUPAC name is 2-[(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 126345527
• Molecular Formula: C30H25Cl2N3O3S
• Molecular Weight: 578.52 g/mol
• Exact Mass: 577.10
• IUPAC Name: 2-[(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(Cc4c(Cl)cccc4Cl)c4ccccc34)C2=O)cc1
• InChI: InChI=1S/C30H25Cl2N3O3S/c1-18(2)19-10-12-21(13-11-19)33-28(36)17-35-29(37)27(39-30(35)38)14-20-15-34(26-9-4-3-6-22(20)26)16-23-24(31)7-5-8-25(23)32/h3-15,18H,16-17H2,1-2H3,(H,33,36)/b27-14-
• InChIKey: UWQYSWIFFPLLQG-VYYCAZPPSA-N
• XLogP: 7.79
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	7.79
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 2-[(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide (CID 126345527) is 2-[(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(Cc4c(Cl)cccc4Cl)c4ccccc34)C2=O)cc1.

What is the InChIKey of 2-[(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is UWQYSWIFFPLLQG-VYYCAZPPSA-N. The full InChI is InChI=1S/C30H25Cl2N3O3S/c1-18(2)19-10-12-21(13-11-19)33-28(36)17-35-29(37)27(39-30(35)38)14-20-15-34(26-9-4-3-6-22(20)26)16-23-24(31)7-5-8-25(23)32/h3-15,18H,16-17H2,1-2H3,(H,33,36)/b27-14-.

What are the key properties of 2-[(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

2-[(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 578.52 g/mol, XLogP of 7.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 126345527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).