2-[3-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid

C23H22F3NO3S — CID 10173727

IUPAC2-[3-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid
SMILESCCCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1cccc(CC(=O)O)c1
InChIInChI=1S/C23H22F3NO3S/c1-2-4-20-19(11-12-30-18-6-3-5-15(13-18)14-21(28)29)27-22(31-20)16-7-9-17(10-8-16)23(24,25)26/h3,5-10,13H,2,4,11-12,14H2,1H3,(H,28,29)
InChIKeySXGYNDSJPNIWEY-UHFFFAOYSA-N
MW449.49 g/mol
LogP6.03
Rot. Bonds9

About 2-[3-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid

2-[3-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid (PubChem CID 10173727) has the molecular formula C23H22F3NO3S and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-[3-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid
PubChem CID10173727
Molecular FormulaC23H22F3NO3S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name2-[3-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid
SMILESCCCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1cccc(CC(=O)O)c1
InChIInChI=1S/C23H22F3NO3S/c1-2-4-20-19(11-12-30-18-6-3-5-15(13-18)14-21(28)29)27-22(31-20)16-7-9-17(10-8-16)23(24,25)26/h3,5-10,13H,2,4,11-12,14H2,1H3,(H,28,29)
InChIKeySXGYNDSJPNIWEY-UHFFFAOYSA-N
XLogP6.03
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid (CID 10173727) is 2-[3-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid is CCCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid?
The InChIKey is SXGYNDSJPNIWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3S/c1-2-4-20-19(11-12-30-18-6-3-5-15(13-18)14-21(28)29)27-22(31-20)16-7-9-17(10-8-16)23(24,25)26/h3,5-10,13H,2,4,11-12,14H2,1H3,(H,28,29).
What are the key properties of 2-[3-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid?
2-[3-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid has a molecular weight of 449.49 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 10173727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).