2-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C26H25Cl2N3O3S — CID 138602244

About 2-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 138602244) has the molecular formula C26H25Cl2N3O3S and a molecular weight of 530.48 g/mol. Its IUPAC name is 2-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
• PubChem CID: 138602244
• Molecular Formula: C26H25Cl2N3O3S
• Molecular Weight: 530.48 g/mol
• Exact Mass: 529.10
• IUPAC Name: 2-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
• SMILES: Cc1nc(C23CCC(/C=C/c4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)sc1C(=O)O
• InChI: InChI=1S/C26H25Cl2N3O3S/c1-14-22(23(32)33)35-24(30-14)26-9-6-25(7-10-26,8-11-26)5-4-16-20(31-34-21(16)15-2-3-15)19-17(27)12-29-13-18(19)28/h4-5,12-13,15H,2-3,6-11H2,1H3,(H,32,33)/b5-4+
• InChIKey: JQQWRDCKPWBLAV-SNAWJCMRSA-N
• XLogP: 7.69
• TPSA: 89.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 138602244) is 2-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

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

The canonical SMILES for 2-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(C23CCC(/C=C/c4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)sc1C(=O)O.

What is the InChIKey of 2-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?

The InChIKey is JQQWRDCKPWBLAV-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H25Cl2N3O3S/c1-14-22(23(32)33)35-24(30-14)26-9-6-25(7-10-26,8-11-26)5-4-16-20(31-34-21(16)15-2-3-15)19-17(27)12-29-13-18(19)28/h4-5,12-13,15H,2-3,6-11H2,1H3,(H,32,33)/b5-4+.

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

2-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 530.48 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 138602244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).