methyl (2E,5R)-7-amino-6-cyano-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

C23H15F2N3O3S — CID 28958701

IUPACmethyl (2E,5R)-7-amino-6-cyano-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
SMILESCOC(=O)C1=c2s/c(=C/c3ccccc3F)c(=O)n2[C@@H](c2ccccc2F)C(C#N)=C1N
InChIInChI=1S/C23H15F2N3O3S/c1-31-23(30)18-19(27)14(11-26)20(13-7-3-5-9-16(13)25)28-21(29)17(32-22(18)28)10-12-6-2-4-8-15(12)24/h2-10,20H,27H2,1H3/b17-10+/t20-/m0/s1
InChIKeyDLCSGALGAZAADG-YZILGEIOSA-N
MW451.45 g/mol
LogP1.68
Rot. Bonds3

About methyl (2E,5R)-7-amino-6-cyano-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

methyl (2E,5R)-7-amino-6-cyano-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 28958701) has the molecular formula C23H15F2N3O3S and a molecular weight of 451.45 g/mol. Its IUPAC name is methyl (2E,5R)-7-amino-6-cyano-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl (2E,5R)-7-amino-6-cyano-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
PubChem CID28958701
Molecular FormulaC23H15F2N3O3S
Molecular Weight451.45 g/mol
Exact Mass451.08
IUPAC Namemethyl (2E,5R)-7-amino-6-cyano-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
SMILESCOC(=O)C1=c2s/c(=C/c3ccccc3F)c(=O)n2[C@@H](c2ccccc2F)C(C#N)=C1N
InChIInChI=1S/C23H15F2N3O3S/c1-31-23(30)18-19(27)14(11-26)20(13-7-3-5-9-16(13)25)28-21(29)17(32-22(18)28)10-12-6-2-4-8-15(12)24/h2-10,20H,27H2,1H3/b17-10+/t20-/m0/s1
InChIKeyDLCSGALGAZAADG-YZILGEIOSA-N
XLogP1.68
TPSA98.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2E,5R)-7-amino-6-cyano-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate with MolForge

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Related Compounds

diethyl (2E,5R)-7-amino-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 28958737
methyl (2E,5S)-7-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-6-cyano-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 28958734
5-amino-6-cyano-7-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 3806267
dimethyl (7S)-5-amino-7-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 129444627
methyl (2E)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 5287003
methyl (2E,7R)-5-amino-6-cyano-7-(2-methoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 1215673
methyl (7S)-5-amino-7-(2-bromophenyl)-2-[(2-bromophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 129442787
methyl (7S)-5-amino-7-(5-bromo-2-fluorophenyl)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 129443256
5-amino-6-cyano-7-(2-methoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 4042416
ethyl 7-amino-6-cyano-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 3965584
ethyl 5-amino-6-cyano-7-(2-fluorophenyl)-2-(2-methoxy-2-oxoethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 3463347
ethyl (2E,7R)-5-amino-6-cyano-7-(2-iodophenyl)-2-[(2-iodophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 40734986

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R)-7-amino-6-cyano-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
The IUPAC name of methyl (2E,5R)-7-amino-6-cyano-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (CID 28958701) is methyl (2E,5R)-7-amino-6-cyano-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.
What is the SMILES notation for methyl (2E,5R)-7-amino-6-cyano-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
The canonical SMILES for methyl (2E,5R)-7-amino-6-cyano-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is COC(=O)C1=c2s/c(=C/c3ccccc3F)c(=O)n2[C@@H](c2ccccc2F)C(C#N)=C1N.
What is the InChIKey of methyl (2E,5R)-7-amino-6-cyano-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
The InChIKey is DLCSGALGAZAADG-YZILGEIOSA-N. The full InChI is InChI=1S/C23H15F2N3O3S/c1-31-23(30)18-19(27)14(11-26)20(13-7-3-5-9-16(13)25)28-21(29)17(32-22(18)28)10-12-6-2-4-8-15(12)24/h2-10,20H,27H2,1H3/b17-10+/t20-/m0/s1.
What are the key properties of methyl (2E,5R)-7-amino-6-cyano-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
methyl (2E,5R)-7-amino-6-cyano-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 451.45 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5R)-7-amino-6-cyano-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 28958701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).