(3R)-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C29H21F4NO4S — CID 52916708

IUPAC(3R)-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-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(Cc3cccc(OCc4ccc(F)cc4)c3)cc(=O)n21
InChIInChI=1S/C29H21F4NO4S/c30-22-9-7-17(8-10-22)15-38-23-6-1-3-18(12-23)11-20-14-25(35)34-24(28(36)37)16-39-27(34)26(20)19-4-2-5-21(13-19)29(31,32)33/h1-10,12-14,24H,11,15-16H2,(H,36,37)/t24-/m0/s1
InChIKeyXKQNQAGJUKXAFM-DEOSSOPVSA-N
MW555.55 g/mol
LogP6.57
Rot. Bonds7

About (3R)-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

(3R)-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 52916708) has the molecular formula C29H21F4NO4S and a molecular weight of 555.55 g/mol. Its IUPAC name is (3R)-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID52916708
Molecular FormulaC29H21F4NO4S
Molecular Weight555.55 g/mol
Exact Mass555.11
IUPAC Name(3R)-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-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(Cc3cccc(OCc4ccc(F)cc4)c3)cc(=O)n21
InChIInChI=1S/C29H21F4NO4S/c30-22-9-7-17(8-10-22)15-38-23-6-1-3-18(12-23)11-20-14-25(35)34-24(28(36)37)16-39-27(34)26(20)19-4-2-5-21(13-19)29(31,32)33/h1-10,12-14,24H,11,15-16H2,(H,36,37)/t24-/m0/s1
InChIKeyXKQNQAGJUKXAFM-DEOSSOPVSA-N
XLogP6.57
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3R)-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 52916708) is (3R)-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3R)-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3R)-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-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(Cc3cccc(OCc4ccc(F)cc4)c3)cc(=O)n21.
What is the InChIKey of (3R)-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is XKQNQAGJUKXAFM-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H21F4NO4S/c30-22-9-7-17(8-10-22)15-38-23-6-1-3-18(12-23)11-20-14-25(35)34-24(28(36)37)16-39-27(34)26(20)19-4-2-5-21(13-19)29(31,32)33/h1-10,12-14,24H,11,15-16H2,(H,36,37)/t24-/m0/s1.
What are the key properties of (3R)-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 555.55 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 52916708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).