cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-1-hydroxy-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate

C25H23F3N2O6S — CID 67231403

About cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-1-hydroxy-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate

cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-1-hydroxy-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 67231403) has the molecular formula C25H23F3N2O6S and a molecular weight of 536.53 g/mol. Its IUPAC name is cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-1-hydroxy-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-1-hydroxy-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 67231403
• Molecular Formula: C25H23F3N2O6S
• Molecular Weight: 536.53 g/mol
• Exact Mass: 536.12
• IUPAC Name: cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-1-hydroxy-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
• SMILES: COc1ccc(C(O)(C(N)=O)c2nc(C(=O)OCC3CC3)c(-c3cccc(C(F)(F)F)c3)s2)cc1OC
• InChI: InChI=1S/C25H23F3N2O6S/c1-34-17-9-8-15(11-18(17)35-2)24(33,22(29)32)23-30-19(21(31)36-12-13-6-7-13)20(37-23)14-4-3-5-16(10-14)25(26,27)28/h3-5,8-11,13,33H,6-7,12H2,1-2H3,(H2,29,32)
• InChIKey: SSABPJMXRIGAJV-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 120.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-1-hydroxy-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-1-hydroxy-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (CID 67231403) is cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-1-hydroxy-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-1-hydroxy-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-1-hydroxy-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is COc1ccc(C(O)(C(N)=O)c2nc(C(=O)OCC3CC3)c(-c3cccc(C(F)(F)F)c3)s2)cc1OC.

What is the InChIKey of cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-1-hydroxy-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?

The InChIKey is SSABPJMXRIGAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O6S/c1-34-17-9-8-15(11-18(17)35-2)24(33,22(29)32)23-30-19(21(31)36-12-13-6-7-13)20(37-23)14-4-3-5-16(10-14)25(26,27)28/h3-5,8-11,13,33H,6-7,12H2,1-2H3,(H2,29,32).

What are the key properties of cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-1-hydroxy-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?

cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-1-hydroxy-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 536.53 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-1-hydroxy-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 67231403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).