3-[4-[2-[2-[6-(3-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]propoxy]-2-methylphenyl]propanoic acid

C28H27FN2O3S — CID 10217645

IUPAC3-[4-[2-[2-[6-(3-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]propoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCC(C)c2nc(-c3ccc(-c4cccc(F)c4)nc3)sc2C)ccc1CCC(=O)O
InChIInChI=1S/C28H27FN2O3S/c1-17-13-24(10-7-20(17)9-12-26(32)33)34-16-18(2)27-19(3)35-28(31-27)22-8-11-25(30-15-22)21-5-4-6-23(29)14-21/h4-8,10-11,13-15,18H,9,12,16H2,1-3H3,(H,32,33)
InChIKeyBQWBROLYORLMRX-UHFFFAOYSA-N
MW490.60 g/mol
LogP6.83
Rot. Bonds9

About 3-[4-[2-[2-[6-(3-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]propoxy]-2-methylphenyl]propanoic acid

3-[4-[2-[2-[6-(3-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]propoxy]-2-methylphenyl]propanoic acid (PubChem CID 10217645) has the molecular formula C28H27FN2O3S and a molecular weight of 490.60 g/mol. Its IUPAC name is 3-[4-[2-[2-[6-(3-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]propoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-[6-(3-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]propoxy]-2-methylphenyl]propanoic acid
PubChem CID10217645
Molecular FormulaC28H27FN2O3S
Molecular Weight490.60 g/mol
Exact Mass490.17
IUPAC Name3-[4-[2-[2-[6-(3-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]propoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCC(C)c2nc(-c3ccc(-c4cccc(F)c4)nc3)sc2C)ccc1CCC(=O)O
InChIInChI=1S/C28H27FN2O3S/c1-17-13-24(10-7-20(17)9-12-26(32)33)34-16-18(2)27-19(3)35-28(31-27)22-8-11-25(30-15-22)21-5-4-6-23(29)14-21/h4-8,10-11,13-15,18H,9,12,16H2,1-3H3,(H,32,33)
InChIKeyBQWBROLYORLMRX-UHFFFAOYSA-N
XLogP6.83
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-[6-(3-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]propoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[2-[6-(3-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]propoxy]-2-methylphenyl]propanoic acid (CID 10217645) is 3-[4-[2-[2-[6-(3-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]propoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[2-[6-(3-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]propoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[2-[6-(3-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]propoxy]-2-methylphenyl]propanoic acid is Cc1cc(OCC(C)c2nc(-c3ccc(-c4cccc(F)c4)nc3)sc2C)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[2-[2-[6-(3-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]propoxy]-2-methylphenyl]propanoic acid?
The InChIKey is BQWBROLYORLMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3S/c1-17-13-24(10-7-20(17)9-12-26(32)33)34-16-18(2)27-19(3)35-28(31-27)22-8-11-25(30-15-22)21-5-4-6-23(29)14-21/h4-8,10-11,13-15,18H,9,12,16H2,1-3H3,(H,32,33).
What are the key properties of 3-[4-[2-[2-[6-(3-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]propoxy]-2-methylphenyl]propanoic acid?
3-[4-[2-[2-[6-(3-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]propoxy]-2-methylphenyl]propanoic acid has a molecular weight of 490.60 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-[6-(3-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]propoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 10217645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).