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

C28H25Cl2N3O4S — CID 156698297

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

5-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid (PubChem CID 156698297) has the molecular formula C28H25Cl2N3O4S and a molecular weight of 570.50 g/mol. Its IUPAC name is 5-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 156698297
• Molecular Formula: C28H25Cl2N3O4S
• Molecular Weight: 570.50 g/mol
• Exact Mass: 569.09
• IUPAC Name: 5-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid
• SMILES: Cc1c(N2CC3CC2CC3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)c(C(=O)O)cc2scnc12
• InChI: InChI=1S/C28H25Cl2N3O4S/c1-13-24-22(38-12-31-24)9-17(28(34)35)26(13)33-10-15-7-16(33)8-21(15)36-11-18-25(32-37-27(18)14-5-6-14)23-19(29)3-2-4-20(23)30/h2-4,9,12,14-16,21H,5-8,10-11H2,1H3,(H,34,35)
• InChIKey: VCNIQODIGVJCRA-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.50
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid (CID 156698297) is 5-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid.

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

The canonical SMILES for 5-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid is Cc1c(N2CC3CC2CC3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)c(C(=O)O)cc2scnc12.

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

The InChIKey is VCNIQODIGVJCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O4S/c1-13-24-22(38-12-31-24)9-17(28(34)35)26(13)33-10-15-7-16(33)8-21(15)36-11-18-25(32-37-27(18)14-5-6-14)23-19(29)3-2-4-20(23)30/h2-4,9,12,14-16,21H,5-8,10-11H2,1H3,(H,34,35).

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

5-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 570.50 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 156698297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).