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

C28H22Cl2FN3O5S — CID 139345693

About [(1S,4S,5S)-2-(4-fluoro-6-methoxycarbonyl-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,5S)-2-(4-fluoro-6-methoxycarbonyl-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 139345693) has the molecular formula C28H22Cl2FN3O5S and a molecular weight of 602.47 g/mol. Its IUPAC name is [(1S,4S,5S)-2-(4-fluoro-6-methoxycarbonyl-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,5S)-2-(4-fluoro-6-methoxycarbonyl-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: 139345693
• Molecular Formula: C28H22Cl2FN3O5S
• Molecular Weight: 602.47 g/mol
• Exact Mass: 601.06
• IUPAC Name: [(1S,4S,5S)-2-(4-fluoro-6-methoxycarbonyl-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: COC(=O)c1cc(F)c2nc(N3C[C@@H]4C[C@H]3C[C@@H]4OC(=O)c3c(-c4c(Cl)cccc4Cl)noc3C3CC3)sc2c1
• InChI: InChI=1S/C28H22Cl2FN3O5S/c1-37-26(35)13-8-18(31)23-20(9-13)40-28(32-23)34-11-14-7-15(34)10-19(14)38-27(36)22-24(33-39-25(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/t14-,15-,19-/m0/s1
• InChIKey: MDYALTLLKYTQNV-DOXZYTNZSA-N
• XLogP: 6.89
• TPSA: 94.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.47
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S)-2-(4-fluoro-6-methoxycarbonyl-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,5S)-2-(4-fluoro-6-methoxycarbonyl-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 139345693) is [(1S,4S,5S)-2-(4-fluoro-6-methoxycarbonyl-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,5S)-2-(4-fluoro-6-methoxycarbonyl-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,5S)-2-(4-fluoro-6-methoxycarbonyl-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 COC(=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,5S)-2-(4-fluoro-6-methoxycarbonyl-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 MDYALTLLKYTQNV-DOXZYTNZSA-N. The full InChI is InChI=1S/C28H22Cl2FN3O5S/c1-37-26(35)13-8-18(31)23-20(9-13)40-28(32-23)34-11-14-7-15(34)10-19(14)38-27(36)22-24(33-39-25(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/t14-,15-,19-/m0/s1.

What are the key properties of [(1S,4S,5S)-2-(4-fluoro-6-methoxycarbonyl-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,5S)-2-(4-fluoro-6-methoxycarbonyl-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 602.47 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5S)-2-(4-fluoro-6-methoxycarbonyl-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 139345693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).