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

C31H31Cl2N5O4S — CID 142545450

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

2-[5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 142545450) has the molecular formula C31H31Cl2N5O4S and a molecular weight of 640.59 g/mol. Its IUPAC name is 2-[5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 142545450
• Molecular Formula: C31H31Cl2N5O4S
• Molecular Weight: 640.59 g/mol
• Exact Mass: 639.15
• IUPAC Name: 2-[5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1cc(C2CCOCC2)c2nc(N3CC4CC3CC4OCc3c(-c4c(Cl)cccc4Cl)nnn3C3CC3)sc2c1
• InChI: InChI=1S/C31H31Cl2N5O4S/c32-22-2-1-3-23(33)27(22)29-24(38(36-35-29)19-4-5-19)15-42-25-13-20-10-18(25)14-37(20)31-34-28-21(16-6-8-41-9-7-16)11-17(30(39)40)12-26(28)43-31/h1-3,11-12,16,18-20,25H,4-10,13-15H2,(H,39,40)
• InChIKey: CSKLKOJHBFYFQJ-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.59
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid (CID 142545450) is 2-[5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid.

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

The canonical SMILES for 2-[5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1cc(C2CCOCC2)c2nc(N3CC4CC3CC4OCc3c(-c4c(Cl)cccc4Cl)nnn3C3CC3)sc2c1.

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

The InChIKey is CSKLKOJHBFYFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N5O4S/c32-22-2-1-3-23(33)27(22)29-24(38(36-35-29)19-4-5-19)15-42-25-13-20-10-18(25)14-37(20)31-34-28-21(16-6-8-41-9-7-16)11-17(30(39)40)12-26(28)43-31/h1-3,11-12,16,18-20,25H,4-10,13-15H2,(H,39,40).

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

2-[5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 640.59 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 142545450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).