2-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid

C29H26Cl2FN3O4S — CID 153361448

About 2-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid

2-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 153361448) has the molecular formula C29H26Cl2FN3O4S and a molecular weight of 602.52 g/mol. Its IUPAC name is 2-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 153361448
• Molecular Formula: C29H26Cl2FN3O4S
• Molecular Weight: 602.52 g/mol
• Exact Mass: 601.10
• IUPAC Name: 2-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(N3C4CCC3C(COCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C(F)C4)sc2c1
• InChI: InChI=1S/C29H26Cl2FN3O4S/c30-19-2-1-3-20(31)25(19)26-18(27(39-34-26)14-4-5-14)13-38-12-17-21(32)11-16-7-9-23(17)35(16)29-33-22-8-6-15(28(36)37)10-24(22)40-29/h1-3,6,8,10,14,16-17,21,23H,4-5,7,9,11-13H2,(H,36,37)
• InChIKey: NBQGZTKRJCWRMM-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.52
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid (CID 153361448) is 2-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(N3C4CCC3C(COCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C(F)C4)sc2c1.

What is the InChIKey of 2-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is NBQGZTKRJCWRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2FN3O4S/c30-19-2-1-3-20(31)25(19)26-18(27(39-34-26)14-4-5-14)13-38-12-17-21(32)11-16-7-9-23(17)35(16)29-33-22-8-6-15(28(36)37)10-24(22)40-29/h1-3,6,8,10,14,16-17,21,23H,4-5,7,9,11-13H2,(H,36,37).

What are the key properties of 2-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid?

2-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 602.52 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 153361448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).