2-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid

C29H29F3N2O7S — CID 86294079

About 2-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid

2-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid (PubChem CID 86294079) has the molecular formula C29H29F3N2O7S and a molecular weight of 606.62 g/mol. Its IUPAC name is 2-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid
• PubChem CID: 86294079
• Molecular Formula: C29H29F3N2O7S
• Molecular Weight: 606.62 g/mol
• Exact Mass: 606.16
• IUPAC Name: 2-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid
• SMILES: COc1ccccc1[C@H](Cc1cc(C(C)(C)C(=O)O)c(=O)n2c(C(F)(F)F)c(-c3ncco3)sc12)OC1CCOCC1
• InChI: InChI=1S/C29H29F3N2O7S/c1-28(2,27(36)37)19-14-16(15-21(41-17-8-11-39-12-9-17)18-6-4-5-7-20(18)38-3)26-34(25(19)35)23(29(30,31)32)22(42-26)24-33-10-13-40-24/h4-7,10,13-14,17,21H,8-9,11-12,15H2,1-3H3,(H,36,37)/t21-/m0/s1
• InChIKey: CLDDZGZPPOBNFM-NRFANRHFSA-N
• XLogP: 5.89
• TPSA: 112.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.62
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid (CID 86294079) is 2-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid is COc1ccccc1[C@H](Cc1cc(C(C)(C)C(=O)O)c(=O)n2c(C(F)(F)F)c(-c3ncco3)sc12)OC1CCOCC1.

What is the InChIKey of 2-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid?

The InChIKey is CLDDZGZPPOBNFM-NRFANRHFSA-N. The full InChI is InChI=1S/C29H29F3N2O7S/c1-28(2,27(36)37)19-14-16(15-21(41-17-8-11-39-12-9-17)18-6-4-5-7-20(18)38-3)26-34(25(19)35)23(29(30,31)32)22(42-26)24-33-10-13-40-24/h4-7,10,13-14,17,21H,8-9,11-12,15H2,1-3H3,(H,36,37)/t21-/m0/s1.

What are the key properties of 2-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid?

2-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid has a molecular weight of 606.62 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid is sourced from PubChem (CID 86294079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).