(5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one

C26H17BrCl3N3OS — CID 126154621

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

(5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126154621) has the molecular formula C26H17BrCl3N3OS and a molecular weight of 605.77 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126154621
• Molecular Formula: C26H17BrCl3N3OS
• Molecular Weight: 605.77 g/mol
• Exact Mass: 602.93
• IUPAC Name: (5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccc(Br)cc12
• InChI: InChI=1S/C26H17BrCl3N3OS/c1-31-24(25(34)33(26(31)35)20-7-5-18(28)6-8-20)10-16-14-32(23-9-3-17(27)11-21(16)23)13-15-2-4-19(29)12-22(15)30/h2-12,14H,13H2,1H3/b24-10-
• InChIKey: YQBLCMPBXGMJIK-VROXFSQNSA-N
• XLogP: 8.02
• TPSA: 28.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.77
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126154621) is (5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one is CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccc(Br)cc12.

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

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

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

(5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 605.77 g/mol, XLogP of 8.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126154621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).