3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid

C17H16F3NO4S — CID 121397236

IUPAC3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1cc(OCC2CCOCC2)cc(-c2ncc(C(F)(F)F)s2)c1
InChIInChI=1S/C17H16F3NO4S/c18-17(19,20)14-8-21-15(26-14)11-5-12(16(22)23)7-13(6-11)25-9-10-1-3-24-4-2-10/h5-8,10H,1-4,9H2,(H,22,23)
InChIKeyDLWCINXHUGNRMK-UHFFFAOYSA-N
MW387.38 g/mol
LogP4.33
Rot. Bonds5

About 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid

3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 121397236) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID121397236
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC Name3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1cc(OCC2CCOCC2)cc(-c2ncc(C(F)(F)F)s2)c1
InChIInChI=1S/C17H16F3NO4S/c18-17(19,20)14-8-21-15(26-14)11-5-12(16(22)23)7-13(6-11)25-9-10-1-3-24-4-2-10/h5-8,10H,1-4,9H2,(H,22,23)
InChIKeyDLWCINXHUGNRMK-UHFFFAOYSA-N
XLogP4.33
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid (CID 121397236) is 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid is O=C(O)c1cc(OCC2CCOCC2)cc(-c2ncc(C(F)(F)F)s2)c1.
What is the InChIKey of 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is DLWCINXHUGNRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4S/c18-17(19,20)14-8-21-15(26-14)11-5-12(16(22)23)7-13(6-11)25-9-10-1-3-24-4-2-10/h5-8,10H,1-4,9H2,(H,22,23).
What are the key properties of 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid?
3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 387.38 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 121397236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).