2-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid

C30H27F3N2O4S — CID 138584429

About 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid

2-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 138584429) has the molecular formula C30H27F3N2O4S and a molecular weight of 568.62 g/mol. Its IUPAC name is 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 138584429
• Molecular Formula: C30H27F3N2O4S
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.16
• IUPAC Name: 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(C34CCC(OCc5c(-c6ccccc6C(F)(F)F)noc5C5CC5)(CC3)CC4)sc2c1
• InChI: InChI=1S/C30H27F3N2O4S/c31-30(32,33)21-4-2-1-3-19(21)24-20(25(39-35-24)17-5-6-17)16-38-29-12-9-28(10-13-29,11-14-29)27-34-22-8-7-18(26(36)37)15-23(22)40-27/h1-4,7-8,15,17H,5-6,9-14,16H2,(H,36,37)
• InChIKey: PXUKANRLSFFNRC-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 85.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid (CID 138584429) is 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(C34CCC(OCc5c(-c6ccccc6C(F)(F)F)noc5C5CC5)(CC3)CC4)sc2c1.

What is the InChIKey of 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is PXUKANRLSFFNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N2O4S/c31-30(32,33)21-4-2-1-3-19(21)24-20(25(39-35-24)17-5-6-17)16-38-29-12-9-28(10-13-29,11-14-29)27-34-22-8-7-18(26(36)37)15-23(22)40-27/h1-4,7-8,15,17H,5-6,9-14,16H2,(H,36,37).

What are the key properties of 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid?

2-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 568.62 g/mol, XLogP of 8.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 138584429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).