(1S,5R)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]bicyclo[3.2.1]octan-8-ol;(1S,5R)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol

C57H50BrCl4F2N7O4S2 — CID 160829749

IUPAC(1S,5R)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]bicyclo[3.2.1]octan-8-ol;(1S,5R)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol
SMILESOC1(c2nc3c(F)cc(Br)cc3s2)[C@@H]2CC[C@H]1CC(OCc1c(C3CC3)cnn1-c1c(Cl)cccc1Cl)C2.[C-]#[N+]c1cc(F)c2nc(C3(O)[C@@H]4CC[C@H]3CC(OCc3c(C5CC5)cnn3-c3c(Cl)cccc3Cl)C4)sc2c1
InChIInChI=1S/C29H25Cl2FN4O2S.C28H25BrCl2FN3O2S/c1-33-18-11-23(32)26-25(12-18)39-28(35-26)29(37)16-7-8-17(29)10-19(9-16)38-14-24-20(15-5-6-15)13-34-36(24)27-21(30)3-2-4-22(27)31;29-17-10-22(32)25-24(11-17)38-27(34-25)28(36)15-6-7-16(28)9-18(8-15)37-13-23-19(14-4-5-14)12-33-35(23)26-20(30)2-1-3-21(26)31/h2-4,11-13,15-17,19,37H,5-10,14H2;1-3,10-12,14-16,18,36H,4-9,13H2/t16-,17+,19?,29?;15-,16+,18?,28?
InChIKeySGQICTIFFMXHPM-SGIPNRLESA-N
MW1220.92 g/mol
LogP16.11
Rot. Bonds12

About (1S,5R)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]bicyclo[3.2.1]octan-8-ol;(1S,5R)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol

(1S,5R)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]bicyclo[3.2.1]octan-8-ol;(1S,5R)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol (PubChem CID 160829749) has the molecular formula C57H50BrCl4F2N7O4S2 and a molecular weight of 1220.92 g/mol. Its IUPAC name is (1S,5R)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]bicyclo[3.2.1]octan-8-ol;(1S,5R)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol.

Molecular Properties

Compound Name(1S,5R)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]bicyclo[3.2.1]octan-8-ol;(1S,5R)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol
PubChem CID160829749
Molecular FormulaC57H50BrCl4F2N7O4S2
Molecular Weight1220.92 g/mol
Exact Mass1217.13
IUPAC Name(1S,5R)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]bicyclo[3.2.1]octan-8-ol;(1S,5R)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol
SMILESOC1(c2nc3c(F)cc(Br)cc3s2)[C@@H]2CC[C@H]1CC(OCc1c(C3CC3)cnn1-c1c(Cl)cccc1Cl)C2.[C-]#[N+]c1cc(F)c2nc(C3(O)[C@@H]4CC[C@H]3CC(OCc3c(C5CC5)cnn3-c3c(Cl)cccc3Cl)C4)sc2c1
InChIInChI=1S/C29H25Cl2FN4O2S.C28H25BrCl2FN3O2S/c1-33-18-11-23(32)26-25(12-18)39-28(35-26)29(37)16-7-8-17(29)10-19(9-16)38-14-24-20(15-5-6-15)13-34-36(24)27-21(30)3-2-4-22(27)31;29-17-10-22(32)25-24(11-17)38-27(34-25)28(36)15-6-7-16(28)9-18(8-15)37-13-23-19(14-4-5-14)12-33-35(23)26-20(30)2-1-3-21(26)31/h2-4,11-13,15-17,19,37H,5-10,14H2;1-3,10-12,14-16,18,36H,4-9,13H2/t16-,17+,19?,29?;15-,16+,18?,28?
InChIKeySGQICTIFFMXHPM-SGIPNRLESA-N
XLogP16.11
TPSA124.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001220.92
LogP ≤ 516.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (1S,5R)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]bicyclo[3.2.1]octan-8-ol;(1S,5R)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol with MolForge

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Related Compounds

(1S,5R)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol
CID 140726495
N-[2-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-4-fluoro-1,3-benzothiazol-6-yl]formamide
CID 121425363
(1R,5S)-8-(6-bromo-1,3-benzothiazol-2-yl)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-ol
CID 121411100
(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptane
CID 138485838
(3S)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]cyclohexan-1-one
CID 175126722
(1R,5S)-8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-3-ol;2-[(1R,5S)-8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-hydroxy-3-bicyclo[3.2.1]octanyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 159934990
2-[3-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 140726425
3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid
CID 138485916
2-bromo-4-fluoro-6-isocyano-1,3-benzothiazole
CID 140726547
3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanal;ethane
CID 142545470
4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfanyl)benzamide
CID 142545457
ethyl 3-[4-[(1S,4S,5R)-5-[[1-(2-chloro-6-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate
CID 138485902

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]bicyclo[3.2.1]octan-8-ol;(1S,5R)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol?
The IUPAC name of (1S,5R)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]bicyclo[3.2.1]octan-8-ol;(1S,5R)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol (CID 160829749) is (1S,5R)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]bicyclo[3.2.1]octan-8-ol;(1S,5R)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol.
What is the SMILES notation for (1S,5R)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]bicyclo[3.2.1]octan-8-ol;(1S,5R)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol?
The canonical SMILES for (1S,5R)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]bicyclo[3.2.1]octan-8-ol;(1S,5R)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol is OC1(c2nc3c(F)cc(Br)cc3s2)[C@@H]2CC[C@H]1CC(OCc1c(C3CC3)cnn1-c1c(Cl)cccc1Cl)C2.[C-]#[N+]c1cc(F)c2nc(C3(O)[C@@H]4CC[C@H]3CC(OCc3c(C5CC5)cnn3-c3c(Cl)cccc3Cl)C4)sc2c1.
What is the InChIKey of (1S,5R)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]bicyclo[3.2.1]octan-8-ol;(1S,5R)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol?
The InChIKey is SGQICTIFFMXHPM-SGIPNRLESA-N. The full InChI is InChI=1S/C29H25Cl2FN4O2S.C28H25BrCl2FN3O2S/c1-33-18-11-23(32)26-25(12-18)39-28(35-26)29(37)16-7-8-17(29)10-19(9-16)38-14-24-20(15-5-6-15)13-34-36(24)27-21(30)3-2-4-22(27)31;29-17-10-22(32)25-24(11-17)38-27(34-25)28(36)15-6-7-16(28)9-18(8-15)37-13-23-19(14-4-5-14)12-33-35(23)26-20(30)2-1-3-21(26)31/h2-4,11-13,15-17,19,37H,5-10,14H2;1-3,10-12,14-16,18,36H,4-9,13H2/t16-,17+,19?,29?;15-,16+,18?,28?.
What are the key properties of (1S,5R)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]bicyclo[3.2.1]octan-8-ol;(1S,5R)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol?
(1S,5R)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]bicyclo[3.2.1]octan-8-ol;(1S,5R)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol has a molecular weight of 1220.92 g/mol, XLogP of 16.11, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]bicyclo[3.2.1]octan-8-ol;(1S,5R)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol is sourced from PubChem (CID 160829749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).