(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

C58H49Cl4F2N5O8S2 — CID 159934990

About (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

(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 (PubChem CID 159934990) has the molecular formula C58H49Cl4F2N5O8S2 and a molecular weight of 1188.00 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159934990
• Molecular Formula: C58H49Cl4F2N5O8S2
• Molecular Weight: 1188.00 g/mol
• Exact Mass: 1185.17
• IUPAC Name: (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
• SMILES: O=C(O)c1cc(F)c2nc(C3(O)C[C@H]4CC[C@@H](C3)C4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)sc2c1.[C-]#[N+]c1cc(F)c2nc(C3(O)C[C@H]4CC[C@@H](C3)C4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)sc2c1
• InChI: InChI=1S/C29H24Cl2FN3O3S.C29H25Cl2FN2O5S/c1-33-17-9-21(32)25-22(10-17)39-28(34-25)29(36)11-15-7-8-16(12-29)26(15)37-13-18-24(35-38-27(18)14-5-6-14)23-19(30)3-2-4-20(23)31;30-18-2-1-3-19(31)22(18)23-17(26(39-34-23)13-4-5-13)12-38-25-14-6-7-15(25)11-29(37,10-14)28-33-24-20(32)8-16(27(35)36)9-21(24)40-28/h2-4,9-10,14-16,26,36H,5-8,11-13H2;1-3,8-9,13-15,25,37H,4-7,10-12H2,(H,35,36)/t15-,16+,26?,29?;14-,15+,25?,29?
• InChIKey: OACZXLUTQBUANU-ZNUBCLPGSA-N
• XLogP: 15.98
• TPSA: 178.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.00
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C(O)c1cc(F)c2nc(C3(O)C[C@H]4CC[C@@H](C3)C4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)sc2c1.[C-]#[N+]c1cc(F)c2nc(C3(O)C[C@H]4CC[C@@H](C3)C4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)sc2c1.

What is the InChIKey of (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?

The InChIKey is OACZXLUTQBUANU-ZNUBCLPGSA-N. The full InChI is InChI=1S/C29H24Cl2FN3O3S.C29H25Cl2FN2O5S/c1-33-17-9-21(32)25-22(10-17)39-28(34-25)29(36)11-15-7-8-16(12-29)26(15)37-13-18-24(35-38-27(18)14-5-6-14)23-19(30)3-2-4-20(23)31;30-18-2-1-3-19(31)22(18)23-17(26(39-34-23)13-4-5-13)12-38-25-14-6-7-15(25)11-29(37,10-14)28-33-24-20(32)8-16(27(35)36)9-21(24)40-28/h2-4,9-10,14-16,26,36H,5-8,11-13H2;1-3,8-9,13-15,25,37H,4-7,10-12H2,(H,35,36)/t15-,16+,26?,29?;14-,15+,25?,29?.

What are the key properties of (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?

(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 has a molecular weight of 1188.00 g/mol, XLogP of 15.98, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159934990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).