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

C29H32F3NO4S — CID 67418405

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

ethyl 2-methyl-2-[2-methyl-5-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate (PubChem CID 67418405) has the molecular formula C29H32F3NO4S and a molecular weight of 547.64 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-methyl-5-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl 2-methyl-2-[2-methyl-5-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate
• PubChem CID: 67418405
• Molecular Formula: C29H32F3NO4S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.20
• IUPAC Name: ethyl 2-methyl-2-[2-methyl-5-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate
• SMILES: CCOC(=O)C(C)(C)Oc1cc(C(=O)CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)ccc1C
• InChI: InChI=1S/C29H32F3NO4S/c1-7-36-27(35)28(5,6)37-23-16-20(9-8-18(23)4)22(34)14-15-24-25(17(2)3)33-26(38-24)19-10-12-21(13-11-19)29(30,31)32/h8-13,16-17H,7,14-15H2,1-6H3
• InChIKey: WBTYNRJRXCVVHN-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 65.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-methyl-2-[2-methyl-5-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate (CID 67418405) is ethyl 2-methyl-2-[2-methyl-5-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate.

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

The canonical SMILES for ethyl 2-methyl-2-[2-methyl-5-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1cc(C(=O)CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)ccc1C.

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

The InChIKey is WBTYNRJRXCVVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO4S/c1-7-36-27(35)28(5,6)37-23-16-20(9-8-18(23)4)22(34)14-15-24-25(17(2)3)33-26(38-24)19-10-12-21(13-11-19)29(30,31)32/h8-13,16-17H,7,14-15H2,1-6H3.

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

ethyl 2-methyl-2-[2-methyl-5-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate has a molecular weight of 547.64 g/mol, XLogP of 7.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-methyl-2-[2-methyl-5-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate is sourced from PubChem (CID 67418405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).