2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-2-oxopyrrolidin-3-yl]oxy-1,3-benzothiazole-6-carboxylic acid

C31H28Cl2N4O6S — CID 175901363

About 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-2-oxopyrrolidin-3-yl]oxy-1,3-benzothiazole-6-carboxylic acid

2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-2-oxopyrrolidin-3-yl]oxy-1,3-benzothiazole-6-carboxylic acid (PubChem CID 175901363) has the molecular formula C31H28Cl2N4O6S and a molecular weight of 655.56 g/mol. Its IUPAC name is 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-2-oxopyrrolidin-3-yl]oxy-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-2-oxopyrrolidin-3-yl]oxy-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 175901363
• Molecular Formula: C31H28Cl2N4O6S
• Molecular Weight: 655.56 g/mol
• Exact Mass: 654.11
• IUPAC Name: 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-2-oxopyrrolidin-3-yl]oxy-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1cc(O[C@@H]2CCNC2=O)c2nc(N3C[C@@H]4C[C@H]3C[C@H]4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)sc2c1
• InChI: InChI=1S/C31H28Cl2N4O6S/c32-19-2-1-3-20(33)25(19)26-18(28(43-36-26)14-4-5-14)13-41-22-11-17-8-16(22)12-37(17)31-35-27-23(42-21-6-7-34-29(21)38)9-15(30(39)40)10-24(27)44-31/h1-3,9-10,14,16-17,21-22H,4-8,11-13H2,(H,34,38)(H,39,40)/t16-,17-,21+,22+/m0/s1
• InChIKey: KAISRLBYIXXFRV-PEYKTXOXSA-N
• XLogP: 6.28
• TPSA: 127.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.56
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-2-oxopyrrolidin-3-yl]oxy-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-2-oxopyrrolidin-3-yl]oxy-1,3-benzothiazole-6-carboxylic acid (CID 175901363) is 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-2-oxopyrrolidin-3-yl]oxy-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-2-oxopyrrolidin-3-yl]oxy-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-2-oxopyrrolidin-3-yl]oxy-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1cc(O[C@@H]2CCNC2=O)c2nc(N3C[C@@H]4C[C@H]3C[C@H]4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)sc2c1.

What is the InChIKey of 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-2-oxopyrrolidin-3-yl]oxy-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is KAISRLBYIXXFRV-PEYKTXOXSA-N. The full InChI is InChI=1S/C31H28Cl2N4O6S/c32-19-2-1-3-20(33)25(19)26-18(28(43-36-26)14-4-5-14)13-41-22-11-17-8-16(22)12-37(17)31-35-27-23(42-21-6-7-34-29(21)38)9-15(30(39)40)10-24(27)44-31/h1-3,9-10,14,16-17,21-22H,4-8,11-13H2,(H,34,38)(H,39,40)/t16-,17-,21+,22+/m0/s1.

What are the key properties of 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-2-oxopyrrolidin-3-yl]oxy-1,3-benzothiazole-6-carboxylic acid?

2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-2-oxopyrrolidin-3-yl]oxy-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 655.56 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-2-oxopyrrolidin-3-yl]oxy-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 175901363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).