tert-butyl 2-methyl-2-[[4-[2-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate

C25H27F3N2O4S2 — CID 59759366

About tert-butyl 2-methyl-2-[[4-[2-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate

tert-butyl 2-methyl-2-[[4-[2-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate (PubChem CID 59759366) has the molecular formula C25H27F3N2O4S2 and a molecular weight of 540.63 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[[4-[2-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-methyl-2-[[4-[2-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate
• PubChem CID: 59759366
• Molecular Formula: C25H27F3N2O4S2
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.14
• IUPAC Name: tert-butyl 2-methyl-2-[[4-[2-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate
• SMILES: CC(C)(C)OC(=O)C(C)(C)Sc1nc(CCOc2ccc(-c3ccc(OC(F)(F)F)cn3)cc2)cs1
• InChI: InChI=1S/C25H27F3N2O4S2/c1-23(2,3)34-21(31)24(4,5)36-22-30-17(15-35-22)12-13-32-18-8-6-16(7-9-18)20-11-10-19(14-29-20)33-25(26,27)28/h6-11,14-15H,12-13H2,1-5H3
• InChIKey: BNMZQIZBCTVKBY-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 70.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[[4-[2-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate?

The IUPAC name of tert-butyl 2-methyl-2-[[4-[2-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate (CID 59759366) is tert-butyl 2-methyl-2-[[4-[2-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate.

What is the SMILES notation for tert-butyl 2-methyl-2-[[4-[2-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate?

The canonical SMILES for tert-butyl 2-methyl-2-[[4-[2-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate is CC(C)(C)OC(=O)C(C)(C)Sc1nc(CCOc2ccc(-c3ccc(OC(F)(F)F)cn3)cc2)cs1.

What is the InChIKey of tert-butyl 2-methyl-2-[[4-[2-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate?

The InChIKey is BNMZQIZBCTVKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O4S2/c1-23(2,3)34-21(31)24(4,5)36-22-30-17(15-35-22)12-13-32-18-8-6-16(7-9-18)20-11-10-19(14-29-20)33-25(26,27)28/h6-11,14-15H,12-13H2,1-5H3.

What are the key properties of tert-butyl 2-methyl-2-[[4-[2-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate?

tert-butyl 2-methyl-2-[[4-[2-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate has a molecular weight of 540.63 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methyl-2-[[4-[2-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 59759366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).