2-[[4-[2-[4-(4-fluorophenyl)phenoxy]-1-methoxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C22H22FNO4S2 — CID 46236086

IUPAC2-[[4-[2-[4-(4-fluorophenyl)phenoxy]-1-methoxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCOC(COc1ccc(-c2ccc(F)cc2)cc1)c1csc(SC(C)(C)C(=O)O)n1
InChIInChI=1S/C22H22FNO4S2/c1-22(2,20(25)26)30-21-24-18(13-29-21)19(27-3)12-28-17-10-6-15(7-11-17)14-4-8-16(23)9-5-14/h4-11,13,19H,12H2,1-3H3,(H,25,26)
InChIKeyJGXRFQRZSGLVLY-UHFFFAOYSA-N
MW447.55 g/mol
LogP5.67
Rot. Bonds9

About 2-[[4-[2-[4-(4-fluorophenyl)phenoxy]-1-methoxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[4-(4-fluorophenyl)phenoxy]-1-methoxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 46236086) has the molecular formula C22H22FNO4S2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-[[4-[2-[4-(4-fluorophenyl)phenoxy]-1-methoxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[4-(4-fluorophenyl)phenoxy]-1-methoxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID46236086
Molecular FormulaC22H22FNO4S2
Molecular Weight447.55 g/mol
Exact Mass447.10
IUPAC Name2-[[4-[2-[4-(4-fluorophenyl)phenoxy]-1-methoxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCOC(COc1ccc(-c2ccc(F)cc2)cc1)c1csc(SC(C)(C)C(=O)O)n1
InChIInChI=1S/C22H22FNO4S2/c1-22(2,20(25)26)30-21-24-18(13-29-21)19(27-3)12-28-17-10-6-15(7-11-17)14-4-8-16(23)9-5-14/h4-11,13,19H,12H2,1-3H3,(H,25,26)
InChIKeyJGXRFQRZSGLVLY-UHFFFAOYSA-N
XLogP5.67
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(4-fluorophenyl)phenoxy]-1-methoxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[4-(4-fluorophenyl)phenoxy]-1-methoxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 46236086) is 2-[[4-[2-[4-(4-fluorophenyl)phenoxy]-1-methoxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[4-(4-fluorophenyl)phenoxy]-1-methoxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[4-(4-fluorophenyl)phenoxy]-1-methoxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is COC(COc1ccc(-c2ccc(F)cc2)cc1)c1csc(SC(C)(C)C(=O)O)n1.
What is the InChIKey of 2-[[4-[2-[4-(4-fluorophenyl)phenoxy]-1-methoxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is JGXRFQRZSGLVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4S2/c1-22(2,20(25)26)30-21-24-18(13-29-21)19(27-3)12-28-17-10-6-15(7-11-17)14-4-8-16(23)9-5-14/h4-11,13,19H,12H2,1-3H3,(H,25,26).
What are the key properties of 2-[[4-[2-[4-(4-fluorophenyl)phenoxy]-1-methoxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[4-(4-fluorophenyl)phenoxy]-1-methoxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 447.55 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(4-fluorophenyl)phenoxy]-1-methoxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 46236086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).