N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C28H20BrCl2N3O3S — CID 126213327

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

N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126213327) has the molecular formula C28H20BrCl2N3O3S and a molecular weight of 629.36 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126213327
• Molecular Formula: C28H20BrCl2N3O3S
• Molecular Weight: 629.36 g/mol
• Exact Mass: 626.98
• IUPAC Name: N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)c2ccccc2n1Cc1ccccc1Cl
• InChI: InChI=1S/C28H20BrCl2N3O3S/c1-16-20(19-7-3-5-9-24(19)33(16)14-17-6-2-4-8-22(17)30)13-25-27(36)34(28(37)38-25)15-26(35)32-18-10-11-21(29)23(31)12-18/h2-13H,14-15H2,1H3,(H,32,35)/b25-13-
• InChIKey: RXLDTHFNBJGMDE-MXAYSNPKSA-N
• XLogP: 7.74
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.36
LogP ≤ 5	7.74
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-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126213327) is N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)c2ccccc2n1Cc1ccccc1Cl.

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

The InChIKey is RXLDTHFNBJGMDE-MXAYSNPKSA-N. The full InChI is InChI=1S/C28H20BrCl2N3O3S/c1-16-20(19-7-3-5-9-24(19)33(16)14-17-6-2-4-8-22(17)30)13-25-27(36)34(28(37)38-25)15-26(35)32-18-10-11-21(29)23(31)12-18/h2-13H,14-15H2,1H3,(H,32,35)/b25-13-.

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

N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 629.36 g/mol, XLogP of 7.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126213327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).