(5Z)-3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one

C24H21F2N3O4S — CID 2128812

About (5Z)-3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one

(5Z)-3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one (PubChem CID 2128812) has the molecular formula C24H21F2N3O4S and a molecular weight of 485.51 g/mol. Its IUPAC name is (5Z)-3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
• PubChem CID: 2128812
• Molecular Formula: C24H21F2N3O4S
• Molecular Weight: 485.51 g/mol
• Exact Mass: 485.12
• IUPAC Name: (5Z)-3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
• SMILES: COc1ccc(/C=C2\N=C(SCc3c(C)noc3C)N(c3ccc(OC(F)F)cc3)C2=O)cc1
• InChI: InChI=1S/C24H21F2N3O4S/c1-14-20(15(2)33-28-14)13-34-24-27-21(12-16-4-8-18(31-3)9-5-16)22(30)29(24)17-6-10-19(11-7-17)32-23(25)26/h4-12,23H,13H2,1-3H3/b21-12-
• InChIKey: MFXZIOZDRXGXAO-MTJSOVHGSA-N
• XLogP: 5.58
• TPSA: 77.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.51
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?

The IUPAC name of (5Z)-3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one (CID 2128812) is (5Z)-3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.

What is the SMILES notation for (5Z)-3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?

The canonical SMILES for (5Z)-3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is COc1ccc(/C=C2\N=C(SCc3c(C)noc3C)N(c3ccc(OC(F)F)cc3)C2=O)cc1.

What is the InChIKey of (5Z)-3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?

The InChIKey is MFXZIOZDRXGXAO-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H21F2N3O4S/c1-14-20(15(2)33-28-14)13-34-24-27-21(12-16-4-8-18(31-3)9-5-16)22(30)29(24)17-6-10-19(11-7-17)32-23(25)26/h4-12,23H,13H2,1-3H3/b21-12-.

What are the key properties of (5Z)-3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?

(5Z)-3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 485.51 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 2128812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).