2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one

C26H23FN2O4S — CID 3961445

IUPAC2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1ccc(C=C2N=C(SCCOc3ccccc3F)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C26H23FN2O4S/c1-31-20-12-10-18(11-13-20)16-23-25(30)29(19-6-5-7-21(17-19)32-2)26(28-23)34-15-14-33-24-9-4-3-8-22(24)27/h3-13,16-17H,14-15H2,1-2H3
InChIKeyXFBXDIZHMRYTOE-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.40
Rot. Bonds8

About 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one

2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one (PubChem CID 3961445) has the molecular formula C26H23FN2O4S and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
PubChem CID3961445
Molecular FormulaC26H23FN2O4S
Molecular Weight478.55 g/mol
Exact Mass478.14
IUPAC Name2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1ccc(C=C2N=C(SCCOc3ccccc3F)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C26H23FN2O4S/c1-31-20-12-10-18(11-13-20)16-23-25(30)29(19-6-5-7-21(17-19)32-2)26(28-23)34-15-14-33-24-9-4-3-8-22(24)27/h3-13,16-17H,14-15H2,1-2H3
InChIKeyXFBXDIZHMRYTOE-UHFFFAOYSA-N
XLogP5.40
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
The IUPAC name of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one (CID 3961445) is 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
The canonical SMILES for 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is COc1ccc(C=C2N=C(SCCOc3ccccc3F)N(c3cccc(OC)c3)C2=O)cc1.
What is the InChIKey of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
The InChIKey is XFBXDIZHMRYTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4S/c1-31-20-12-10-18(11-13-20)16-23-25(30)29(19-6-5-7-21(17-19)32-2)26(28-23)34-15-14-33-24-9-4-3-8-22(24)27/h3-13,16-17H,14-15H2,1-2H3.
What are the key properties of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 478.55 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 3961445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).