(5E)-2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one

C27H25BrN2O3S — CID 2417199

About (5E)-2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one

(5E)-2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one (PubChem CID 2417199) has the molecular formula C27H25BrN2O3S and a molecular weight of 537.48 g/mol. Its IUPAC name is (5E)-2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

• Compound Name: (5E)-2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
• PubChem CID: 2417199
• Molecular Formula: C27H25BrN2O3S
• Molecular Weight: 537.48 g/mol
• Exact Mass: 536.08
• IUPAC Name: (5E)-2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
• SMILES: COc1ccc(/C=C2/N=C(SCCOc3ccc(Br)cc3)N(c3cc(C)cc(C)c3)C2=O)cc1
• InChI: InChI=1S/C27H25BrN2O3S/c1-18-14-19(2)16-22(15-18)30-26(31)25(17-20-4-8-23(32-3)9-5-20)29-27(30)34-13-12-33-24-10-6-21(28)7-11-24/h4-11,14-17H,12-13H2,1-3H3/b25-17+
• InChIKey: KQHARJHKXGSIMN-KOEQRZSOSA-N
• XLogP: 6.63
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.48
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?

The IUPAC name of (5E)-2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one (CID 2417199) is (5E)-2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.

What is the SMILES notation for (5E)-2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?

The canonical SMILES for (5E)-2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is COc1ccc(/C=C2/N=C(SCCOc3ccc(Br)cc3)N(c3cc(C)cc(C)c3)C2=O)cc1.

What is the InChIKey of (5E)-2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?

The InChIKey is KQHARJHKXGSIMN-KOEQRZSOSA-N. The full InChI is InChI=1S/C27H25BrN2O3S/c1-18-14-19(2)16-22(15-18)30-26(31)25(17-20-4-8-23(32-3)9-5-20)29-27(30)34-13-12-33-24-10-6-21(28)7-11-24/h4-11,14-17H,12-13H2,1-3H3/b25-17+.

What are the key properties of (5E)-2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?

(5E)-2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 537.48 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 2417199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).