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

C29H24ClN3O4S — CID 126275439

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

N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126275439) has the molecular formula C29H24ClN3O4S and a molecular weight of 546.05 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126275439
• Molecular Formula: C29H24ClN3O4S
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.12
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccc(C)cc4)c4ccccc34)C2=O)cc1Cl
• InChI: InChI=1S/C29H24ClN3O4S/c1-18-7-9-19(10-8-18)15-32-16-20(22-5-3-4-6-24(22)32)13-26-28(35)33(29(36)38-26)17-27(34)31-21-11-12-25(37-2)23(30)14-21/h3-14,16H,15,17H2,1-2H3,(H,31,34)/b26-13-
• InChIKey: ALBSEHWSOAOZLN-ZMFRSBBQSA-N
• XLogP: 6.34
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126275439) is N-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccc(C)cc4)c4ccccc34)C2=O)cc1Cl.

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

The InChIKey is ALBSEHWSOAOZLN-ZMFRSBBQSA-N. The full InChI is InChI=1S/C29H24ClN3O4S/c1-18-7-9-19(10-8-18)15-32-16-20(22-5-3-4-6-24(22)32)13-26-28(35)33(29(36)38-26)17-27(34)31-21-11-12-25(37-2)23(30)14-21/h3-14,16H,15,17H2,1-2H3,(H,31,34)/b26-13-.

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

N-(3-chloro-4-methoxyphenyl)-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 546.05 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-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 126275439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).