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

C31H28F4N2O6S — CID 138585189

IUPAC2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1cc(F)c2nc(OCC34CCC(OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)(CC3)CC4)sc2c1
InChIInChI=1S/C31H28F4N2O6S/c32-21-13-18(27(38)39)14-23-25(21)36-28(44-23)40-16-29-7-10-30(11-8-29,12-9-29)41-15-20-24(37-43-26(20)17-5-6-17)19-3-1-2-4-22(19)42-31(33,34)35/h1-4,13-14,17H,5-12,15-16H2,(H,38,39)
InChIKeyKLDLCKPFRIMJEQ-UHFFFAOYSA-N
MW632.63 g/mol
LogP8.25
Rot. Bonds10

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

2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 138585189) has the molecular formula C31H28F4N2O6S and a molecular weight of 632.63 g/mol. Its IUPAC name is 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
PubChem CID138585189
Molecular FormulaC31H28F4N2O6S
Molecular Weight632.63 g/mol
Exact Mass632.16
IUPAC Name2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1cc(F)c2nc(OCC34CCC(OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)(CC3)CC4)sc2c1
InChIInChI=1S/C31H28F4N2O6S/c32-21-13-18(27(38)39)14-23-25(21)36-28(44-23)40-16-29-7-10-30(11-8-29,12-9-29)41-15-20-24(37-43-26(20)17-5-6-17)19-3-1-2-4-22(19)42-31(33,34)35/h1-4,13-14,17H,5-12,15-16H2,(H,38,39)
InChIKeyKLDLCKPFRIMJEQ-UHFFFAOYSA-N
XLogP8.25
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.63
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 138584930
2-[[(3aR,6R,6aR)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 138719518
[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methanol
CID 138585053
2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 162491440
2-[[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 138601968
2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 164523129
5-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid
CID 138584697
2-[4-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 162671675
4-bromo-2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid
CID 67985264
4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
CID 138584536
2-[[2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid
CID 121418250
methyl 2-[(3aR,5S)-5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 142313140

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (CID 138585189) is 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1cc(F)c2nc(OCC34CCC(OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)(CC3)CC4)sc2c1.
What is the InChIKey of 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is KLDLCKPFRIMJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N2O6S/c32-21-13-18(27(38)39)14-23-25(21)36-28(44-23)40-16-29-7-10-30(11-8-29,12-9-29)41-15-20-24(37-43-26(20)17-5-6-17)19-3-1-2-4-22(19)42-31(33,34)35/h1-4,13-14,17H,5-12,15-16H2,(H,38,39).
What are the key properties of 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?
2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 632.63 g/mol, XLogP of 8.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 138585189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).