[(1S,4S,5R)-2-[4-fluoro-6-(methylsulfonylcarbamoyl)-1,3-benzothiazol-2-yl]-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate

C28H23Cl2FN4O6S2 — CID 134284823

About [(1S,4S,5R)-2-[4-fluoro-6-(methylsulfonylcarbamoyl)-1,3-benzothiazol-2-yl]-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate

[(1S,4S,5R)-2-[4-fluoro-6-(methylsulfonylcarbamoyl)-1,3-benzothiazol-2-yl]-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 134284823) has the molecular formula C28H23Cl2FN4O6S2 and a molecular weight of 665.55 g/mol. Its IUPAC name is [(1S,4S,5R)-2-[4-fluoro-6-(methylsulfonylcarbamoyl)-1,3-benzothiazol-2-yl]-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: [(1S,4S,5R)-2-[4-fluoro-6-(methylsulfonylcarbamoyl)-1,3-benzothiazol-2-yl]-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
• PubChem CID: 134284823
• Molecular Formula: C28H23Cl2FN4O6S2
• Molecular Weight: 665.55 g/mol
• Exact Mass: 664.04
• IUPAC Name: [(1S,4S,5R)-2-[4-fluoro-6-(methylsulfonylcarbamoyl)-1,3-benzothiazol-2-yl]-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
• SMILES: CS(=O)(=O)NC(=O)c1cc(F)c2nc(N3C[C@@H]4C[C@H]3C[C@H]4OC(=O)c3c(-c4c(Cl)cccc4Cl)noc3C3CC3)sc2c1
• InChI: InChI=1S/C28H23Cl2FN4O6S2/c1-43(38,39)34-26(36)13-8-18(31)23-20(9-13)42-28(32-23)35-11-14-7-15(35)10-19(14)40-27(37)22-24(33-41-25(22)12-5-6-12)21-16(29)3-2-4-17(21)30/h2-4,8-9,12,14-15,19H,5-7,10-11H2,1H3,(H,34,36)/t14-,15-,19+/m0/s1
• InChIKey: LTLPLDRRVNAPTB-YZVOILCLSA-N
• XLogP: 5.79
• TPSA: 131.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.55
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R)-2-[4-fluoro-6-(methylsulfonylcarbamoyl)-1,3-benzothiazol-2-yl]-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?

The IUPAC name of [(1S,4S,5R)-2-[4-fluoro-6-(methylsulfonylcarbamoyl)-1,3-benzothiazol-2-yl]-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate (CID 134284823) is [(1S,4S,5R)-2-[4-fluoro-6-(methylsulfonylcarbamoyl)-1,3-benzothiazol-2-yl]-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate.

What is the SMILES notation for [(1S,4S,5R)-2-[4-fluoro-6-(methylsulfonylcarbamoyl)-1,3-benzothiazol-2-yl]-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?

The canonical SMILES for [(1S,4S,5R)-2-[4-fluoro-6-(methylsulfonylcarbamoyl)-1,3-benzothiazol-2-yl]-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate is CS(=O)(=O)NC(=O)c1cc(F)c2nc(N3C[C@@H]4C[C@H]3C[C@H]4OC(=O)c3c(-c4c(Cl)cccc4Cl)noc3C3CC3)sc2c1.

What is the InChIKey of [(1S,4S,5R)-2-[4-fluoro-6-(methylsulfonylcarbamoyl)-1,3-benzothiazol-2-yl]-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?

The InChIKey is LTLPLDRRVNAPTB-YZVOILCLSA-N. The full InChI is InChI=1S/C28H23Cl2FN4O6S2/c1-43(38,39)34-26(36)13-8-18(31)23-20(9-13)42-28(32-23)35-11-14-7-15(35)10-19(14)40-27(37)22-24(33-41-25(22)12-5-6-12)21-16(29)3-2-4-17(21)30/h2-4,8-9,12,14-15,19H,5-7,10-11H2,1H3,(H,34,36)/t14-,15-,19+/m0/s1.

What are the key properties of [(1S,4S,5R)-2-[4-fluoro-6-(methylsulfonylcarbamoyl)-1,3-benzothiazol-2-yl]-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?

[(1S,4S,5R)-2-[4-fluoro-6-(methylsulfonylcarbamoyl)-1,3-benzothiazol-2-yl]-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 665.55 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5R)-2-[4-fluoro-6-(methylsulfonylcarbamoyl)-1,3-benzothiazol-2-yl]-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 134284823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).