3-ethoxy-3-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]phenyl]propanoic acid

C16H16F3NO4S — CID 67058270

IUPAC3-ethoxy-3-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]phenyl]propanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C16H16F3NO4S/c1-2-23-12(7-15(21)22)10-3-5-11(6-4-10)24-8-14-20-13(9-25-14)16(17,18)19/h3-6,9,12H,2,7-8H2,1H3,(H,21,22)
InChIKeyQROBMZYVNBMPKY-UHFFFAOYSA-N
MW375.37 g/mol
LogP4.29
Rot. Bonds8

About 3-ethoxy-3-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]phenyl]propanoic acid

3-ethoxy-3-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 67058270) has the molecular formula C16H16F3NO4S and a molecular weight of 375.37 g/mol. Its IUPAC name is 3-ethoxy-3-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-ethoxy-3-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]phenyl]propanoic acid
PubChem CID67058270
Molecular FormulaC16H16F3NO4S
Molecular Weight375.37 g/mol
Exact Mass375.08
IUPAC Name3-ethoxy-3-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]phenyl]propanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C16H16F3NO4S/c1-2-23-12(7-15(21)22)10-3-5-11(6-4-10)24-8-14-20-13(9-25-14)16(17,18)19/h3-6,9,12H,2,7-8H2,1H3,(H,21,22)
InChIKeyQROBMZYVNBMPKY-UHFFFAOYSA-N
XLogP4.29
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-ethoxy-3-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]phenyl]propanoic acid (CID 67058270) is 3-ethoxy-3-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-ethoxy-3-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-ethoxy-3-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]phenyl]propanoic acid is CCOC(CC(=O)O)c1ccc(OCc2nc(C(F)(F)F)cs2)cc1.
What is the InChIKey of 3-ethoxy-3-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is QROBMZYVNBMPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4S/c1-2-23-12(7-15(21)22)10-3-5-11(6-4-10)24-8-14-20-13(9-25-14)16(17,18)19/h3-6,9,12H,2,7-8H2,1H3,(H,21,22).
What are the key properties of 3-ethoxy-3-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]phenyl]propanoic acid?
3-ethoxy-3-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 375.37 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 67058270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).