O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate

C27H28F3NO2S2 — CID 87723147

About O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate

O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate (PubChem CID 87723147) has the molecular formula C27H28F3NO2S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate.

Molecular Properties

• Compound Name: O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate
• PubChem CID: 87723147
• Molecular Formula: C27H28F3NO2S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.15
• IUPAC Name: O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate
• SMILES: CCOC(=S)Cc1ccc(C(=O)CCc2sc(-c3ccccc3C(F)(F)F)nc2C(C)C)cc1C
• InChI: InChI=1S/C27H28F3NO2S2/c1-5-33-24(34)15-18-10-11-19(14-17(18)4)22(32)12-13-23-25(16(2)3)31-26(35-23)20-8-6-7-9-21(20)27(28,29)30/h6-11,14,16H,5,12-13,15H2,1-4H3
• InChIKey: VOCZEHFOZOSPFH-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 39.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate?

The IUPAC name of O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate (CID 87723147) is O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate.

What is the SMILES notation for O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate?

The canonical SMILES for O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate is CCOC(=S)Cc1ccc(C(=O)CCc2sc(-c3ccccc3C(F)(F)F)nc2C(C)C)cc1C.

What is the InChIKey of O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate?

The InChIKey is VOCZEHFOZOSPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO2S2/c1-5-33-24(34)15-18-10-11-19(14-17(18)4)22(32)12-13-23-25(16(2)3)31-26(35-23)20-8-6-7-9-21(20)27(28,29)30/h6-11,14,16H,5,12-13,15H2,1-4H3.

What are the key properties of O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate?

O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate has a molecular weight of 519.65 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate is sourced from PubChem (CID 87723147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).