2-[2-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

C27H19Cl2F4N3O3S — CID 162491391

IUPAC2-[2-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1cc(F)c2nc(N3CCC4(CC3)CC(=Cc3c(-c5c(Cl)cccc5Cl)noc3C(F)(F)F)C4)sc2c1
InChIInChI=1S/C27H19Cl2F4N3O3S/c28-16-2-1-3-17(29)20(16)21-15(23(39-35-21)27(31,32)33)8-13-11-26(12-13)4-6-36(7-5-26)25-34-22-18(30)9-14(24(37)38)10-19(22)40-25/h1-3,8-10H,4-7,11-12H2,(H,37,38)
InChIKeyXANPNCVTYBUSSV-UHFFFAOYSA-N
MW612.43 g/mol
LogP8.58
Rot. Bonds4

About 2-[2-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

2-[2-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 162491391) has the molecular formula C27H19Cl2F4N3O3S and a molecular weight of 612.43 g/mol. Its IUPAC name is 2-[2-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
PubChem CID162491391
Molecular FormulaC27H19Cl2F4N3O3S
Molecular Weight612.43 g/mol
Exact Mass611.05
IUPAC Name2-[2-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1cc(F)c2nc(N3CCC4(CC3)CC(=Cc3c(-c5c(Cl)cccc5Cl)noc3C(F)(F)F)C4)sc2c1
InChIInChI=1S/C27H19Cl2F4N3O3S/c28-16-2-1-3-17(29)20(16)21-15(23(39-35-21)27(31,32)33)8-13-11-26(12-13)4-6-36(7-5-26)25-34-22-18(30)9-14(24(37)38)10-19(22)40-25/h1-3,8-10H,4-7,11-12H2,(H,37,38)
InChIKeyXANPNCVTYBUSSV-UHFFFAOYSA-N
XLogP8.58
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.43
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid with MolForge

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Related Compounds

2-[7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-2-azaspiro[3.5]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 162491366
2-[3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 138592001
2-[2-[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 138591730
2-[(1R,5S)-3-[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 139558601
2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 155401768
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
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-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 121420795
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
3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
CID 142582527
2-[(1R,4S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxy-2,2-dimethylcyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 121410759
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[2-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (CID 162491391) is 2-[2-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[2-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[2-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1cc(F)c2nc(N3CCC4(CC3)CC(=Cc3c(-c5c(Cl)cccc5Cl)noc3C(F)(F)F)C4)sc2c1.
What is the InChIKey of 2-[2-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is XANPNCVTYBUSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2F4N3O3S/c28-16-2-1-3-17(29)20(16)21-15(23(39-35-21)27(31,32)33)8-13-11-26(12-13)4-6-36(7-5-26)25-34-22-18(30)9-14(24(37)38)10-19(22)40-25/h1-3,8-10H,4-7,11-12H2,(H,37,38).
What are the key properties of 2-[2-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?
2-[2-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 612.43 g/mol, XLogP of 8.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 162491391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).