2-[7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-2-azaspiro[3.5]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

C29H24Cl2FN3O3S — CID 162491366

About 2-[7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-2-azaspiro[3.5]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

2-[7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-2-azaspiro[3.5]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 162491366) has the molecular formula C29H24Cl2FN3O3S and a molecular weight of 584.50 g/mol. Its IUPAC name is 2-[7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-2-azaspiro[3.5]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-2-azaspiro[3.5]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 162491366
• Molecular Formula: C29H24Cl2FN3O3S
• Molecular Weight: 584.50 g/mol
• Exact Mass: 583.09
• IUPAC Name: 2-[7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-2-azaspiro[3.5]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1cc(F)c2nc(N3CC4(CCC(=Cc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)CC4)C3)sc2c1
• InChI: InChI=1S/C29H24Cl2FN3O3S/c30-19-2-1-3-20(31)23(19)24-18(26(38-34-24)16-4-5-16)10-15-6-8-29(9-7-15)13-35(14-29)28-33-25-21(32)11-17(27(36)37)12-22(25)39-28/h1-3,10-12,16H,4-9,13-14H2,(H,36,37)
• InChIKey: RYRZEHVMBSRDJZ-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.50
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-2-azaspiro[3.5]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-2-azaspiro[3.5]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (CID 162491366) is 2-[7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-2-azaspiro[3.5]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-2-azaspiro[3.5]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-2-azaspiro[3.5]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1cc(F)c2nc(N3CC4(CCC(=Cc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)CC4)C3)sc2c1.

What is the InChIKey of 2-[7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-2-azaspiro[3.5]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is RYRZEHVMBSRDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2FN3O3S/c30-19-2-1-3-20(31)23(19)24-18(26(38-34-24)16-4-5-16)10-15-6-8-29(9-7-15)13-35(14-29)28-33-25-21(32)11-17(27(36)37)12-22(25)39-28/h1-3,10-12,16H,4-9,13-14H2,(H,36,37).

What are the key properties of 2-[7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-2-azaspiro[3.5]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

2-[7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-2-azaspiro[3.5]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 584.50 g/mol, XLogP of 8.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-2-azaspiro[3.5]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 162491366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).