2-[2-(6-ethenyl-3-bicyclo[3.2.1]octanyl)ethyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole

C23H23F3N2OS — CID 146234144

IUPAC2-[2-(6-ethenyl-3-bicyclo[3.2.1]octanyl)ethyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESC=CC1CC2CC(CCc3nc4cc(C(F)(F)F)cc(-c5nccs5)c4o3)CC1C2
InChIInChI=1S/C23H23F3N2OS/c1-2-15-9-14-7-13(8-16(15)10-14)3-4-20-28-19-12-17(23(24,25)26)11-18(21(19)29-20)22-27-5-6-30-22/h2,5-6,11-16H,1,3-4,7-10H2
InChIKeyCQIDWVLODYCEMP-UHFFFAOYSA-N
MW432.51 g/mol
LogP7.14
Rot. Bonds5

About 2-[2-(6-ethenyl-3-bicyclo[3.2.1]octanyl)ethyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole

2-[2-(6-ethenyl-3-bicyclo[3.2.1]octanyl)ethyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 146234144) has the molecular formula C23H23F3N2OS and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-[2-(6-ethenyl-3-bicyclo[3.2.1]octanyl)ethyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(6-ethenyl-3-bicyclo[3.2.1]octanyl)ethyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID146234144
Molecular FormulaC23H23F3N2OS
Molecular Weight432.51 g/mol
Exact Mass432.15
IUPAC Name2-[2-(6-ethenyl-3-bicyclo[3.2.1]octanyl)ethyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESC=CC1CC2CC(CCc3nc4cc(C(F)(F)F)cc(-c5nccs5)c4o3)CC1C2
InChIInChI=1S/C23H23F3N2OS/c1-2-15-9-14-7-13(8-16(15)10-14)3-4-20-28-19-12-17(23(24,25)26)11-18(21(19)29-20)22-27-5-6-30-22/h2,5-6,11-16H,1,3-4,7-10H2
InChIKeyCQIDWVLODYCEMP-UHFFFAOYSA-N
XLogP7.14
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-ethenyl-3-bicyclo[3.2.1]octanyl)ethyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-[2-(6-ethenyl-3-bicyclo[3.2.1]octanyl)ethyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole (CID 146234144) is 2-[2-(6-ethenyl-3-bicyclo[3.2.1]octanyl)ethyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(6-ethenyl-3-bicyclo[3.2.1]octanyl)ethyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-[2-(6-ethenyl-3-bicyclo[3.2.1]octanyl)ethyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole is C=CC1CC2CC(CCc3nc4cc(C(F)(F)F)cc(-c5nccs5)c4o3)CC1C2.
What is the InChIKey of 2-[2-(6-ethenyl-3-bicyclo[3.2.1]octanyl)ethyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is CQIDWVLODYCEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2OS/c1-2-15-9-14-7-13(8-16(15)10-14)3-4-20-28-19-12-17(23(24,25)26)11-18(21(19)29-20)22-27-5-6-30-22/h2,5-6,11-16H,1,3-4,7-10H2.
What are the key properties of 2-[2-(6-ethenyl-3-bicyclo[3.2.1]octanyl)ethyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole?
2-[2-(6-ethenyl-3-bicyclo[3.2.1]octanyl)ethyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 432.51 g/mol, XLogP of 7.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-ethenyl-3-bicyclo[3.2.1]octanyl)ethyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 146234144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).