2-[2,3-dimethyl-6-[2-[2-(oxan-4-yl)ethyl]-1,3-thiazol-4-yl]phenoxy]acetic acid

C20H25NO4S — CID 166859027

IUPAC2-[2,3-dimethyl-6-[2-[2-(oxan-4-yl)ethyl]-1,3-thiazol-4-yl]phenoxy]acetic acid
SMILESCc1ccc(-c2csc(CCC3CCOCC3)n2)c(OCC(=O)O)c1C
InChIInChI=1S/C20H25NO4S/c1-13-3-5-16(20(14(13)2)25-11-19(22)23)17-12-26-18(21-17)6-4-15-7-9-24-10-8-15/h3,5,12,15H,4,6-11H2,1-2H3,(H,22,23)
InChIKeyMEBLNSQKDXLPJR-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.25
Rot. Bonds7

About 2-[2,3-dimethyl-6-[2-[2-(oxan-4-yl)ethyl]-1,3-thiazol-4-yl]phenoxy]acetic acid

2-[2,3-dimethyl-6-[2-[2-(oxan-4-yl)ethyl]-1,3-thiazol-4-yl]phenoxy]acetic acid (PubChem CID 166859027) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-[2,3-dimethyl-6-[2-[2-(oxan-4-yl)ethyl]-1,3-thiazol-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,3-dimethyl-6-[2-[2-(oxan-4-yl)ethyl]-1,3-thiazol-4-yl]phenoxy]acetic acid
PubChem CID166859027
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name2-[2,3-dimethyl-6-[2-[2-(oxan-4-yl)ethyl]-1,3-thiazol-4-yl]phenoxy]acetic acid
SMILESCc1ccc(-c2csc(CCC3CCOCC3)n2)c(OCC(=O)O)c1C
InChIInChI=1S/C20H25NO4S/c1-13-3-5-16(20(14(13)2)25-11-19(22)23)17-12-26-18(21-17)6-4-15-7-9-24-10-8-15/h3,5,12,15H,4,6-11H2,1-2H3,(H,22,23)
InChIKeyMEBLNSQKDXLPJR-UHFFFAOYSA-N
XLogP4.25
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dimethyl-6-[2-[2-(oxan-4-yl)ethyl]-1,3-thiazol-4-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2,3-dimethyl-6-[2-[2-(oxan-4-yl)ethyl]-1,3-thiazol-4-yl]phenoxy]acetic acid (CID 166859027) is 2-[2,3-dimethyl-6-[2-[2-(oxan-4-yl)ethyl]-1,3-thiazol-4-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,3-dimethyl-6-[2-[2-(oxan-4-yl)ethyl]-1,3-thiazol-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,3-dimethyl-6-[2-[2-(oxan-4-yl)ethyl]-1,3-thiazol-4-yl]phenoxy]acetic acid is Cc1ccc(-c2csc(CCC3CCOCC3)n2)c(OCC(=O)O)c1C.
What is the InChIKey of 2-[2,3-dimethyl-6-[2-[2-(oxan-4-yl)ethyl]-1,3-thiazol-4-yl]phenoxy]acetic acid?
The InChIKey is MEBLNSQKDXLPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-13-3-5-16(20(14(13)2)25-11-19(22)23)17-12-26-18(21-17)6-4-15-7-9-24-10-8-15/h3,5,12,15H,4,6-11H2,1-2H3,(H,22,23).
What are the key properties of 2-[2,3-dimethyl-6-[2-[2-(oxan-4-yl)ethyl]-1,3-thiazol-4-yl]phenoxy]acetic acid?
2-[2,3-dimethyl-6-[2-[2-(oxan-4-yl)ethyl]-1,3-thiazol-4-yl]phenoxy]acetic acid has a molecular weight of 375.49 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dimethyl-6-[2-[2-(oxan-4-yl)ethyl]-1,3-thiazol-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 166859027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).