S-methoxy (2E,4E)-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-phenylpenta-2,4-dienethioate

C22H15Cl2F4NO3S — CID 146491853

About S-methoxy (2E,4E)-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-phenylpenta-2,4-dienethioate

S-methoxy (2E,4E)-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-phenylpenta-2,4-dienethioate (PubChem CID 146491853) has the molecular formula C22H15Cl2F4NO3S and a molecular weight of 520.33 g/mol. Its IUPAC name is S-methoxy (2E,4E)-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-phenylpenta-2,4-dienethioate.

Molecular Properties

• Compound Name: S-methoxy (2E,4E)-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-phenylpenta-2,4-dienethioate
• PubChem CID: 146491853
• Molecular Formula: C22H15Cl2F4NO3S
• Molecular Weight: 520.33 g/mol
• Exact Mass: 519.01
• IUPAC Name: S-methoxy (2E,4E)-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-phenylpenta-2,4-dienethioate
• SMILES: COSC(=O)/C=C/C=C(/C1=NOC(c2cc(Cl)c(F)c(Cl)c2)(C(F)(F)F)C1)c1ccccc1
• InChI: InChI=1S/C22H15Cl2F4NO3S/c1-31-33-19(30)9-5-8-15(13-6-3-2-4-7-13)18-12-21(32-29-18,22(26,27)28)14-10-16(23)20(25)17(24)11-14/h2-11H,12H2,1H3/b9-5+,15-8+
• InChIKey: QRJFGMDMQKLFFQ-DFQJZRGGSA-N
• XLogP: 7.13
• TPSA: 47.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.33
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-methoxy (2E,4E)-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-phenylpenta-2,4-dienethioate?

The IUPAC name of S-methoxy (2E,4E)-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-phenylpenta-2,4-dienethioate (CID 146491853) is S-methoxy (2E,4E)-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-phenylpenta-2,4-dienethioate.

What is the SMILES notation for S-methoxy (2E,4E)-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-phenylpenta-2,4-dienethioate?

The canonical SMILES for S-methoxy (2E,4E)-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-phenylpenta-2,4-dienethioate is COSC(=O)/C=C/C=C(/C1=NOC(c2cc(Cl)c(F)c(Cl)c2)(C(F)(F)F)C1)c1ccccc1.

What is the InChIKey of S-methoxy (2E,4E)-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-phenylpenta-2,4-dienethioate?

The InChIKey is QRJFGMDMQKLFFQ-DFQJZRGGSA-N. The full InChI is InChI=1S/C22H15Cl2F4NO3S/c1-31-33-19(30)9-5-8-15(13-6-3-2-4-7-13)18-12-21(32-29-18,22(26,27)28)14-10-16(23)20(25)17(24)11-14/h2-11H,12H2,1H3/b9-5+,15-8+.

What are the key properties of S-methoxy (2E,4E)-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-phenylpenta-2,4-dienethioate?

S-methoxy (2E,4E)-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-phenylpenta-2,4-dienethioate has a molecular weight of 520.33 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-methoxy (2E,4E)-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-phenylpenta-2,4-dienethioate is sourced from PubChem (CID 146491853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).