2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

C27H22Cl2FN3O4S — CID 155401768

About 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 155401768) has the molecular formula C27H22Cl2FN3O4S and a molecular weight of 574.46 g/mol. Its IUPAC name is 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 155401768
• Molecular Formula: C27H22Cl2FN3O4S
• Molecular Weight: 574.46 g/mol
• Exact Mass: 573.07
• IUPAC Name: 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1cc(F)c2nc(N3CC4CC(C3)C4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)sc2c1
• InChI: InChI=1S/C27H22Cl2FN3O4S/c28-17-2-1-3-18(29)21(17)22-16(25(37-32-22)12-4-5-12)11-36-24-14-6-15(24)10-33(9-14)27-31-23-19(30)7-13(26(34)35)8-20(23)38-27/h1-3,7-8,12,14-15,24H,4-6,9-11H2,(H,34,35)
• InChIKey: TVMIQNQFECYFBE-UHFFFAOYSA-N
• XLogP: 7.01
• 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	574.46
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (CID 155401768) is 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1cc(F)c2nc(N3CC4CC(C3)C4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)sc2c1.

What is the InChIKey of 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is TVMIQNQFECYFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2FN3O4S/c28-17-2-1-3-18(29)21(17)22-16(25(37-32-22)12-4-5-12)11-36-24-14-6-15(24)10-33(9-14)27-31-23-19(30)7-13(26(34)35)8-20(23)38-27/h1-3,7-8,12,14-15,24H,4-6,9-11H2,(H,34,35).

What are the key properties of 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 574.46 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 155401768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).