2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid

C32H25ClF3N3O6S — CID 130294462

IUPAC2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2sc(N3CC(c4ccc(OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)cc4Cl)C3)nc12
InChIInChI=1S/C32H25ClF3N3O6S/c1-42-25-10-17(30(40)41)11-26-28(25)37-31(46-26)39-13-18(14-39)20-9-8-19(12-23(20)33)43-15-22-27(38-45-29(22)16-6-7-16)21-4-2-3-5-24(21)44-32(34,35)36/h2-5,8-12,16,18H,6-7,13-15H2,1H3,(H,40,41)
InChIKeyXQSCQENQYHPHFF-UHFFFAOYSA-N
MW672.08 g/mol
LogP8.27
Rot. Bonds10

About 2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid

2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid (PubChem CID 130294462) has the molecular formula C32H25ClF3N3O6S and a molecular weight of 672.08 g/mol. Its IUPAC name is 2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
PubChem CID130294462
Molecular FormulaC32H25ClF3N3O6S
Molecular Weight672.08 g/mol
Exact Mass671.11
IUPAC Name2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2sc(N3CC(c4ccc(OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)cc4Cl)C3)nc12
InChIInChI=1S/C32H25ClF3N3O6S/c1-42-25-10-17(30(40)41)11-26-28(25)37-31(46-26)39-13-18(14-39)20-9-8-19(12-23(20)33)43-15-22-27(38-45-29(22)16-6-7-16)21-4-2-3-5-24(21)44-32(34,35)36/h2-5,8-12,16,18H,6-7,13-15H2,1H3,(H,40,41)
InChIKeyXQSCQENQYHPHFF-UHFFFAOYSA-N
XLogP8.27
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.08
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 130294779
5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylic acid
CID 130294457
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
4-[(1R,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 118374984
methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]benzoate
CID 142453690
2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 141485908
5-[5-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1-propan-2-ylpyrazole-3-carboxylic acid
CID 135258523
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
2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 118407621
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
2-[3-[[5-cyclopropyl-3-(2,3-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 67985012
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid (CID 130294462) is 2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid is COc1cc(C(=O)O)cc2sc(N3CC(c4ccc(OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)cc4Cl)C3)nc12.
What is the InChIKey of 2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is XQSCQENQYHPHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF3N3O6S/c1-42-25-10-17(30(40)41)11-26-28(25)37-31(46-26)39-13-18(14-39)20-9-8-19(12-23(20)33)43-15-22-27(38-45-29(22)16-6-7-16)21-4-2-3-5-24(21)44-32(34,35)36/h2-5,8-12,16,18H,6-7,13-15H2,1H3,(H,40,41).
What are the key properties of 2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid?
2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 672.08 g/mol, XLogP of 8.27, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 130294462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).