[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate

C27H28F3NO5S — CID 66864553

About [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate

[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate (PubChem CID 66864553) has the molecular formula C27H28F3NO5S and a molecular weight of 535.58 g/mol. Its IUPAC name is [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

• Compound Name: [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate
• PubChem CID: 66864553
• Molecular Formula: C27H28F3NO5S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.16
• IUPAC Name: [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate
• SMILES: Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COC(=O)c1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C27H28F3NO5S/c1-16-21(37-22(31-16)17-7-11-19(12-8-17)27(28,29)30)15-34-23(32)18-9-13-20(14-10-18)35-26(5,6)24(33)36-25(2,3)4/h7-14H,15H2,1-6H3
• InChIKey: ZEXOTWLFWOOFPK-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 74.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate?

The IUPAC name of [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate (CID 66864553) is [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate.

What is the SMILES notation for [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate?

The canonical SMILES for [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COC(=O)c1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate?

The InChIKey is ZEXOTWLFWOOFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO5S/c1-16-21(37-22(31-16)17-7-11-19(12-8-17)27(28,29)30)15-34-23(32)18-9-13-20(14-10-18)35-26(5,6)24(33)36-25(2,3)4/h7-14H,15H2,1-6H3.

What are the key properties of [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate?

[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 535.58 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 66864553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).