ethyl 2-[[5-methyl-3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]amino]acetate

C27H28F3N3O3S — CID 90963390

About ethyl 2-[[5-methyl-3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]amino]acetate

ethyl 2-[[5-methyl-3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]amino]acetate (PubChem CID 90963390) has the molecular formula C27H28F3N3O3S and a molecular weight of 531.60 g/mol. Its IUPAC name is ethyl 2-[[5-methyl-3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[5-methyl-3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]amino]acetate
• PubChem CID: 90963390
• Molecular Formula: C27H28F3N3O3S
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.18
• IUPAC Name: ethyl 2-[[5-methyl-3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]amino]acetate
• SMILES: CCOC(=O)CNc1cc2onc(CCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C(C)C)c2cc1C
• InChI: InChI=1S/C27H28F3N3O3S/c1-5-35-24(34)14-31-21-13-22-19(12-16(21)4)20(33-36-22)10-11-23-25(15(2)3)32-26(37-23)17-6-8-18(9-7-17)27(28,29)30/h6-9,12-13,15,31H,5,10-11,14H2,1-4H3
• InChIKey: PXSYIZMVXZARDC-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-methyl-3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]amino]acetate?

The IUPAC name of ethyl 2-[[5-methyl-3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]amino]acetate (CID 90963390) is ethyl 2-[[5-methyl-3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]amino]acetate.

What is the SMILES notation for ethyl 2-[[5-methyl-3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]amino]acetate?

The canonical SMILES for ethyl 2-[[5-methyl-3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]amino]acetate is CCOC(=O)CNc1cc2onc(CCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C(C)C)c2cc1C.

What is the InChIKey of ethyl 2-[[5-methyl-3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]amino]acetate?

The InChIKey is PXSYIZMVXZARDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O3S/c1-5-35-24(34)14-31-21-13-22-19(12-16(21)4)20(33-36-22)10-11-23-25(15(2)3)32-26(37-23)17-6-8-18(9-7-17)27(28,29)30/h6-9,12-13,15,31H,5,10-11,14H2,1-4H3.

What are the key properties of ethyl 2-[[5-methyl-3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]amino]acetate?

ethyl 2-[[5-methyl-3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]amino]acetate has a molecular weight of 531.60 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-methyl-3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]amino]acetate is sourced from PubChem (CID 90963390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).