(5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one

C26H17BrCl3N3OS — CID 126020412

About (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one

(5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one (PubChem CID 126020412) has the molecular formula C26H17BrCl3N3OS and a molecular weight of 605.77 g/mol. Its IUPAC name is (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one
• PubChem CID: 126020412
• Molecular Formula: C26H17BrCl3N3OS
• Molecular Weight: 605.77 g/mol
• Exact Mass: 602.93
• IUPAC Name: (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one
• SMILES: CN1C(=O)/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)S/C1=N\c1ccc(Br)c(Cl)c1
• InChI: InChI=1S/C26H17BrCl3N3OS/c1-32-25(34)24(35-26(32)31-17-7-8-19(27)21(29)12-17)11-16-14-33(23-5-3-2-4-18(16)23)13-15-6-9-20(28)22(30)10-15/h2-12,14H,13H2,1H3/b24-11+,31-26-
• InChIKey: WCFQOXJWJHJAAT-RFVNABESSA-N
• XLogP: 8.65
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.77
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one (CID 126020412) is (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one is CN1C(=O)/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)S/C1=N\c1ccc(Br)c(Cl)c1.

What is the InChIKey of (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one?

The InChIKey is WCFQOXJWJHJAAT-RFVNABESSA-N. The full InChI is InChI=1S/C26H17BrCl3N3OS/c1-32-25(34)24(35-26(32)31-17-7-8-19(27)21(29)12-17)11-16-14-33(23-5-3-2-4-18(16)23)13-15-6-9-20(28)22(30)10-15/h2-12,14H,13H2,1H3/b24-11+,31-26-.

What are the key properties of (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one?

(5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 605.77 g/mol, XLogP of 8.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126020412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).