ethyl 2-[4-[5-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate

C27H25FN2O5S — CID 58539391

About ethyl 2-[4-[5-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate

ethyl 2-[4-[5-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate (PubChem CID 58539391) has the molecular formula C27H25FN2O5S and a molecular weight of 508.57 g/mol. Its IUPAC name is ethyl 2-[4-[5-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[5-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate
• PubChem CID: 58539391
• Molecular Formula: C27H25FN2O5S
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.15
• IUPAC Name: ethyl 2-[4-[5-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(-c2ncc(-c3onc(C)c3CC(=O)O[C@H](C)c3ccccc3F)s2)cc1
• InChI: InChI=1S/C27H25FN2O5S/c1-4-33-24(31)13-18-9-11-19(12-10-18)27-29-15-23(36-27)26-21(16(2)30-35-26)14-25(32)34-17(3)20-7-5-6-8-22(20)28/h5-12,15,17H,4,13-14H2,1-3H3/t17-/m1/s1
• InChIKey: TXXXPJIBJHBLFK-QGZVFWFLSA-N
• XLogP: 5.87
• TPSA: 91.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[5-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate (CID 58539391) is ethyl 2-[4-[5-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[5-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-[5-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2ncc(-c3onc(C)c3CC(=O)O[C@H](C)c3ccccc3F)s2)cc1.

What is the InChIKey of ethyl 2-[4-[5-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate?

The InChIKey is TXXXPJIBJHBLFK-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H25FN2O5S/c1-4-33-24(31)13-18-9-11-19(12-10-18)27-29-15-23(36-27)26-21(16(2)30-35-26)14-25(32)34-17(3)20-7-5-6-8-22(20)28/h5-12,15,17H,4,13-14H2,1-3H3/t17-/m1/s1.

What are the key properties of ethyl 2-[4-[5-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate?

ethyl 2-[4-[5-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate has a molecular weight of 508.57 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[5-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate is sourced from PubChem (CID 58539391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).