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

C25H22FNO4S — CID 52916707

IUPAC(3R)-8-cyclopropyl-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSc2c(C3CC3)c(Cc3cccc(OCc4ccc(F)cc4)c3)cc(=O)n21
InChIInChI=1S/C25H22FNO4S/c26-19-8-4-15(5-9-19)13-31-20-3-1-2-16(11-20)10-18-12-22(28)27-21(25(29)30)14-32-24(27)23(18)17-6-7-17/h1-5,8-9,11-12,17,21H,6-7,10,13-14H2,(H,29,30)/t21-/m0/s1
InChIKeyKTFDFMTXCVBDFN-NRFANRHFSA-N
MW451.52 g/mol
LogP4.77
Rot. Bonds7

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

(3R)-8-cyclopropyl-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 52916707) has the molecular formula C25H22FNO4S and a molecular weight of 451.52 g/mol. Its IUPAC name is (3R)-8-cyclopropyl-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-8-cyclopropyl-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID52916707
Molecular FormulaC25H22FNO4S
Molecular Weight451.52 g/mol
Exact Mass451.13
IUPAC Name(3R)-8-cyclopropyl-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSc2c(C3CC3)c(Cc3cccc(OCc4ccc(F)cc4)c3)cc(=O)n21
InChIInChI=1S/C25H22FNO4S/c26-19-8-4-15(5-9-19)13-31-20-3-1-2-16(11-20)10-18-12-22(28)27-21(25(29)30)14-32-24(27)23(18)17-6-7-17/h1-5,8-9,11-12,17,21H,6-7,10,13-14H2,(H,29,30)/t21-/m0/s1
InChIKeyKTFDFMTXCVBDFN-NRFANRHFSA-N
XLogP4.77
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-cyclopropyl-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3R)-8-cyclopropyl-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 52916707) is (3R)-8-cyclopropyl-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3R)-8-cyclopropyl-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3R)-8-cyclopropyl-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is O=C(O)[C@@H]1CSc2c(C3CC3)c(Cc3cccc(OCc4ccc(F)cc4)c3)cc(=O)n21.
What is the InChIKey of (3R)-8-cyclopropyl-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is KTFDFMTXCVBDFN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22FNO4S/c26-19-8-4-15(5-9-19)13-31-20-3-1-2-16(11-20)10-18-12-22(28)27-21(25(29)30)14-32-24(27)23(18)17-6-7-17/h1-5,8-9,11-12,17,21H,6-7,10,13-14H2,(H,29,30)/t21-/m0/s1.
What are the key properties of (3R)-8-cyclopropyl-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-8-cyclopropyl-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 451.52 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-cyclopropyl-7-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 52916707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).