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

C26H23Cl2N5O3S — CID 142545508

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

2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 142545508) has the molecular formula C26H23Cl2N5O3S and a molecular weight of 556.48 g/mol. Its IUPAC name is 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 142545508
• Molecular Formula: C26H23Cl2N5O3S
• Molecular Weight: 556.48 g/mol
• Exact Mass: 555.09
• IUPAC Name: 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(N3CC4CC3CC4OCc3c(C4CC4)nnn3-c3c(Cl)cccc3Cl)sc2c1
• InChI: InChI=1S/C26H23Cl2N5O3S/c27-17-2-1-3-18(28)24(17)33-20(23(30-31-33)13-4-5-13)12-36-21-10-16-8-15(21)11-32(16)26-29-19-7-6-14(25(34)35)9-22(19)37-26/h1-3,6-7,9,13,15-16,21H,4-5,8,10-12H2,(H,34,35)
• InChIKey: YBPBUJNWFANNTQ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.48
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid (CID 142545508) is 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid.

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

The canonical SMILES for 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(N3CC4CC3CC4OCc3c(C4CC4)nnn3-c3c(Cl)cccc3Cl)sc2c1.

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

The InChIKey is YBPBUJNWFANNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N5O3S/c27-17-2-1-3-18(28)24(17)33-20(23(30-31-33)13-4-5-13)12-36-21-10-16-8-15(21)11-32(16)26-29-19-7-6-14(25(34)35)9-22(19)37-26/h1-3,6-7,9,13,15-16,21H,4-5,8,10-12H2,(H,34,35).

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

2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 556.48 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 142545508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).