[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl 2,2-dimethylpentanoate

C27H34N2O5S — CID 123992679

About [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl 2,2-dimethylpentanoate

[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl 2,2-dimethylpentanoate (PubChem CID 123992679) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl 2,2-dimethylpentanoate.

Molecular Properties

• Compound Name: [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl 2,2-dimethylpentanoate
• PubChem CID: 123992679
• Molecular Formula: C27H34N2O5S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.22
• IUPAC Name: [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl 2,2-dimethylpentanoate
• SMILES: CCCC(C)(C)C(=O)OCn1c(O)c(Cc2ccc(OCCc3ccc(CC)cn3)cc2)sc1=O
• InChI: InChI=1S/C27H34N2O5S/c1-5-14-27(3,4)25(31)34-18-29-24(30)23(35-26(29)32)16-20-8-11-22(12-9-20)33-15-13-21-10-7-19(6-2)17-28-21/h7-12,17,30H,5-6,13-16,18H2,1-4H3
• InChIKey: KFZVAQHSAAUVHD-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 90.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl 2,2-dimethylpentanoate?

The IUPAC name of [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl 2,2-dimethylpentanoate (CID 123992679) is [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl 2,2-dimethylpentanoate.

What is the SMILES notation for [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl 2,2-dimethylpentanoate?

The canonical SMILES for [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl 2,2-dimethylpentanoate is CCCC(C)(C)C(=O)OCn1c(O)c(Cc2ccc(OCCc3ccc(CC)cn3)cc2)sc1=O.

What is the InChIKey of [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl 2,2-dimethylpentanoate?

The InChIKey is KFZVAQHSAAUVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-5-14-27(3,4)25(31)34-18-29-24(30)23(35-26(29)32)16-20-8-11-22(12-9-20)33-15-13-21-10-7-19(6-2)17-28-21/h7-12,17,30H,5-6,13-16,18H2,1-4H3.

What are the key properties of [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl 2,2-dimethylpentanoate?

[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl 2,2-dimethylpentanoate has a molecular weight of 498.65 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl 2,2-dimethylpentanoate is sourced from PubChem (CID 123992679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).