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

C27H25FN2O3S — CID 10217400

IUPAC3-[4-[2-[2-[6-(2-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCCc2nc(-c3ccc(-c4ccccc4F)nc3)sc2C)ccc1CCC(=O)O
InChIInChI=1S/C27H25FN2O3S/c1-17-15-21(10-7-19(17)9-12-26(31)32)33-14-13-24-18(2)34-27(30-24)20-8-11-25(29-16-20)22-5-3-4-6-23(22)28/h3-8,10-11,15-16H,9,12-14H2,1-2H3,(H,31,32)
InChIKeyZZTWETJWHHBXKC-UHFFFAOYSA-N
MW476.57 g/mol
LogP6.27
Rot. Bonds9

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

3-[4-[2-[2-[6-(2-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-2-methylphenyl]propanoic acid (PubChem CID 10217400) has the molecular formula C27H25FN2O3S and a molecular weight of 476.57 g/mol. Its IUPAC name is 3-[4-[2-[2-[6-(2-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-[6-(2-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-2-methylphenyl]propanoic acid
PubChem CID10217400
Molecular FormulaC27H25FN2O3S
Molecular Weight476.57 g/mol
Exact Mass476.16
IUPAC Name3-[4-[2-[2-[6-(2-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCCc2nc(-c3ccc(-c4ccccc4F)nc3)sc2C)ccc1CCC(=O)O
InChIInChI=1S/C27H25FN2O3S/c1-17-15-21(10-7-19(17)9-12-26(31)32)33-14-13-24-18(2)34-27(30-24)20-8-11-25(29-16-20)22-5-3-4-6-23(22)28/h3-8,10-11,15-16H,9,12-14H2,1-2H3,(H,31,32)
InChIKeyZZTWETJWHHBXKC-UHFFFAOYSA-N
XLogP6.27
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 56.27
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-(2-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[2-[6-(2-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-2-methylphenyl]propanoic acid (CID 10217400) is 3-[4-[2-[2-[6-(2-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[2-[6-(2-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[2-[6-(2-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-2-methylphenyl]propanoic acid is Cc1cc(OCCc2nc(-c3ccc(-c4ccccc4F)nc3)sc2C)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[2-[2-[6-(2-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-2-methylphenyl]propanoic acid?
The InChIKey is ZZTWETJWHHBXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3S/c1-17-15-21(10-7-19(17)9-12-26(31)32)33-14-13-24-18(2)34-27(30-24)20-8-11-25(29-16-20)22-5-3-4-6-23(22)28/h3-8,10-11,15-16H,9,12-14H2,1-2H3,(H,31,32).
What are the key properties of 3-[4-[2-[2-[6-(2-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-2-methylphenyl]propanoic acid?
3-[4-[2-[2-[6-(2-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-2-methylphenyl]propanoic acid has a molecular weight of 476.57 g/mol, XLogP of 6.27, 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-(2-fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 10217400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).