2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-7-carboxylic acid

C28H25Cl2N3O4S — CID 138602089

About 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-7-carboxylic acid

2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-7-carboxylic acid (PubChem CID 138602089) has the molecular formula C28H25Cl2N3O4S and a molecular weight of 570.50 g/mol. Its IUPAC name is 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-7-carboxylic acid
• PubChem CID: 138602089
• Molecular Formula: C28H25Cl2N3O4S
• Molecular Weight: 570.50 g/mol
• Exact Mass: 569.09
• IUPAC Name: 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-7-carboxylic acid
• SMILES: O=C(O)c1cccc2nc(C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)sc12
• InChI: InChI=1S/C28H25Cl2N3O4S/c29-18-12-31-13-19(30)21(18)22-17(23(37-33-22)15-4-5-15)14-36-28-9-6-27(7-10-28,8-11-28)26-32-20-3-1-2-16(25(34)35)24(20)38-26/h1-3,12-13,15H,4-11,14H2,(H,34,35)
• InChIKey: SKARHFXXQRDVED-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 98.34 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	570.50
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-7-carboxylic acid?

The IUPAC name of 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-7-carboxylic acid (CID 138602089) is 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-7-carboxylic acid.

What is the SMILES notation for 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-7-carboxylic acid?

The canonical SMILES for 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-7-carboxylic acid is O=C(O)c1cccc2nc(C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)sc12.

What is the InChIKey of 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-7-carboxylic acid?

The InChIKey is SKARHFXXQRDVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O4S/c29-18-12-31-13-19(30)21(18)22-17(23(37-33-22)15-4-5-15)14-36-28-9-6-27(7-10-28,8-11-28)26-32-20-3-1-2-16(25(34)35)24(20)38-26/h1-3,12-13,15H,4-11,14H2,(H,34,35).

What are the key properties of 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-7-carboxylic acid?

2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-7-carboxylic acid has a molecular weight of 570.50 g/mol, XLogP of 7.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-7-carboxylic acid is sourced from PubChem (CID 138602089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).