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

C22H18FNO3S — CID 50918042

IUPACmethyl (3R)-7-[(4-fluorophenyl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@@H]1CSc2c(-c3ccccc3)c(Cc3ccc(F)cc3)cc(=O)n21
InChIInChI=1S/C22H18FNO3S/c1-27-22(26)18-13-28-21-20(15-5-3-2-4-6-15)16(12-19(25)24(18)21)11-14-7-9-17(23)10-8-14/h2-10,12,18H,11,13H2,1H3/t18-/m0/s1
InChIKeyNOOVKGLCTRQMEF-SFHVURJKSA-N
MW395.46 g/mol
LogP4.07
Rot. Bonds4

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

methyl (3R)-7-[(4-fluorophenyl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (PubChem CID 50918042) has the molecular formula C22H18FNO3S and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl (3R)-7-[(4-fluorophenyl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-7-[(4-fluorophenyl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
PubChem CID50918042
Molecular FormulaC22H18FNO3S
Molecular Weight395.46 g/mol
Exact Mass395.10
IUPAC Namemethyl (3R)-7-[(4-fluorophenyl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@@H]1CSc2c(-c3ccccc3)c(Cc3ccc(F)cc3)cc(=O)n21
InChIInChI=1S/C22H18FNO3S/c1-27-22(26)18-13-28-21-20(15-5-3-2-4-6-15)16(12-19(25)24(18)21)11-14-7-9-17(23)10-8-14/h2-10,12,18H,11,13H2,1H3/t18-/m0/s1
InChIKeyNOOVKGLCTRQMEF-SFHVURJKSA-N
XLogP4.07
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-7-[(4-fluorophenyl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The IUPAC name of methyl (3R)-7-[(4-fluorophenyl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (CID 50918042) is methyl (3R)-7-[(4-fluorophenyl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl (3R)-7-[(4-fluorophenyl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The canonical SMILES for methyl (3R)-7-[(4-fluorophenyl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is COC(=O)[C@@H]1CSc2c(-c3ccccc3)c(Cc3ccc(F)cc3)cc(=O)n21.
What is the InChIKey of methyl (3R)-7-[(4-fluorophenyl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The InChIKey is NOOVKGLCTRQMEF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18FNO3S/c1-27-22(26)18-13-28-21-20(15-5-3-2-4-6-15)16(12-19(25)24(18)21)11-14-7-9-17(23)10-8-14/h2-10,12,18H,11,13H2,1H3/t18-/m0/s1.
What are the key properties of methyl (3R)-7-[(4-fluorophenyl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
methyl (3R)-7-[(4-fluorophenyl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-7-[(4-fluorophenyl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 50918042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).