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

C33H24F3NO3S — CID 16732215

IUPACmethyl (2R,3R)-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)Sc2c(-c3ccc(C(F)(F)F)cc3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C33H24F3NO3S/c1-40-32(39)29-30(22-9-3-2-4-10-22)41-31-28(21-14-16-25(17-15-21)33(34,35)36)24(19-27(38)37(29)31)18-23-12-7-11-20-8-5-6-13-26(20)23/h2-17,19,29-30H,18H2,1H3/t29-,30+/m0/s1
InChIKeySHQCTYAJFANVIY-XZWHSSHBSA-N
MW571.62 g/mol
LogP7.84
Rot. Bonds5

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

methyl (2R,3R)-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (PubChem CID 16732215) has the molecular formula C33H24F3NO3S and a molecular weight of 571.62 g/mol. Its IUPAC name is methyl (2R,3R)-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
PubChem CID16732215
Molecular FormulaC33H24F3NO3S
Molecular Weight571.62 g/mol
Exact Mass571.14
IUPAC Namemethyl (2R,3R)-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)Sc2c(-c3ccc(C(F)(F)F)cc3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C33H24F3NO3S/c1-40-32(39)29-30(22-9-3-2-4-10-22)41-31-28(21-14-16-25(17-15-21)33(34,35)36)24(19-27(38)37(29)31)18-23-12-7-11-20-8-5-6-13-26(20)23/h2-17,19,29-30H,18H2,1H3/t29-,30+/m0/s1
InChIKeySHQCTYAJFANVIY-XZWHSSHBSA-N
XLogP7.84
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3R)-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The IUPAC name of methyl (2R,3R)-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (CID 16732215) is methyl (2R,3R)-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is COC(=O)[C@@H]1[C@@H](c2ccccc2)Sc2c(-c3ccc(C(F)(F)F)cc3)c(Cc3cccc4ccccc34)cc(=O)n21.
What is the InChIKey of methyl (2R,3R)-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The InChIKey is SHQCTYAJFANVIY-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H24F3NO3S/c1-40-32(39)29-30(22-9-3-2-4-10-22)41-31-28(21-14-16-25(17-15-21)33(34,35)36)24(19-27(38)37(29)31)18-23-12-7-11-20-8-5-6-13-26(20)23/h2-17,19,29-30H,18H2,1H3/t29-,30+/m0/s1.
What are the key properties of methyl (2R,3R)-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
methyl (2R,3R)-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate has a molecular weight of 571.62 g/mol, XLogP of 7.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 16732215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).