(3R)-5-oxo-7-[(3-phenoxyphenoxy)methyl]-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C28H20F3NO5S — CID 70692346

IUPAC(3R)-5-oxo-7-[(3-phenoxyphenoxy)methyl]-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSc2c(-c3cccc(C(F)(F)F)c3)c(COc3cccc(Oc4ccccc4)c3)cc(=O)n21
InChIInChI=1S/C28H20F3NO5S/c29-28(30,31)19-7-4-6-17(12-19)25-18(13-24(33)32-23(27(34)35)16-38-26(25)32)15-36-21-10-5-11-22(14-21)37-20-8-2-1-3-9-20/h1-14,23H,15-16H2,(H,34,35)/t23-/m0/s1
InChIKeyWPOHXTRJACSIES-QHCPKHFHSA-N
MW539.53 g/mol
LogP6.64
Rot. Bonds7

About (3R)-5-oxo-7-[(3-phenoxyphenoxy)methyl]-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

(3R)-5-oxo-7-[(3-phenoxyphenoxy)methyl]-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 70692346) has the molecular formula C28H20F3NO5S and a molecular weight of 539.53 g/mol. Its IUPAC name is (3R)-5-oxo-7-[(3-phenoxyphenoxy)methyl]-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-5-oxo-7-[(3-phenoxyphenoxy)methyl]-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID70692346
Molecular FormulaC28H20F3NO5S
Molecular Weight539.53 g/mol
Exact Mass539.10
IUPAC Name(3R)-5-oxo-7-[(3-phenoxyphenoxy)methyl]-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSc2c(-c3cccc(C(F)(F)F)c3)c(COc3cccc(Oc4ccccc4)c3)cc(=O)n21
InChIInChI=1S/C28H20F3NO5S/c29-28(30,31)19-7-4-6-17(12-19)25-18(13-24(33)32-23(27(34)35)16-38-26(25)32)15-36-21-10-5-11-22(14-21)37-20-8-2-1-3-9-20/h1-14,23H,15-16H2,(H,34,35)/t23-/m0/s1
InChIKeyWPOHXTRJACSIES-QHCPKHFHSA-N
XLogP6.64
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.53
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-oxo-7-[(3-phenoxyphenoxy)methyl]-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3R)-5-oxo-7-[(3-phenoxyphenoxy)methyl]-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 70692346) is (3R)-5-oxo-7-[(3-phenoxyphenoxy)methyl]-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3R)-5-oxo-7-[(3-phenoxyphenoxy)methyl]-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3R)-5-oxo-7-[(3-phenoxyphenoxy)methyl]-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is O=C(O)[C@@H]1CSc2c(-c3cccc(C(F)(F)F)c3)c(COc3cccc(Oc4ccccc4)c3)cc(=O)n21.
What is the InChIKey of (3R)-5-oxo-7-[(3-phenoxyphenoxy)methyl]-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is WPOHXTRJACSIES-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H20F3NO5S/c29-28(30,31)19-7-4-6-17(12-19)25-18(13-24(33)32-23(27(34)35)16-38-26(25)32)15-36-21-10-5-11-22(14-21)37-20-8-2-1-3-9-20/h1-14,23H,15-16H2,(H,34,35)/t23-/m0/s1.
What are the key properties of (3R)-5-oxo-7-[(3-phenoxyphenoxy)methyl]-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-5-oxo-7-[(3-phenoxyphenoxy)methyl]-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 539.53 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-oxo-7-[(3-phenoxyphenoxy)methyl]-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 70692346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).