methyl 5-amino-6-cyano-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

C21H15N5O3S — CID 4221165

IUPACmethyl 5-amino-6-cyano-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
SMILESCOC(=O)C1=c2sc(=Cc3ccncc3)c(=O)n2C(N)=C(C#N)C1c1ccncc1
InChIInChI=1S/C21H15N5O3S/c1-29-21(28)17-16(13-4-8-25-9-5-13)14(11-22)18(23)26-19(27)15(30-20(17)26)10-12-2-6-24-7-3-12/h2-10,16H,23H2,1H3
InChIKeyGBOCTUSUMGBHSQ-UHFFFAOYSA-N
MW417.45 g/mol
LogP0.30
Rot. Bonds3

About methyl 5-amino-6-cyano-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

methyl 5-amino-6-cyano-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 4221165) has the molecular formula C21H15N5O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is methyl 5-amino-6-cyano-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-cyano-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
PubChem CID4221165
Molecular FormulaC21H15N5O3S
Molecular Weight417.45 g/mol
Exact Mass417.09
IUPAC Namemethyl 5-amino-6-cyano-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
SMILESCOC(=O)C1=c2sc(=Cc3ccncc3)c(=O)n2C(N)=C(C#N)C1c1ccncc1
InChIInChI=1S/C21H15N5O3S/c1-29-21(28)17-16(13-4-8-25-9-5-13)14(11-22)18(23)26-19(27)15(30-20(17)26)10-12-2-6-24-7-3-12/h2-10,16H,23H2,1H3
InChIKeyGBOCTUSUMGBHSQ-UHFFFAOYSA-N
XLogP0.30
TPSA123.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-amino-6-cyano-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2E,7R)-5-amino-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 1356501
(2Z,7S)-5-amino-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 1356497
methyl (7R)-5-amino-6-cyano-7-(4-methylsulfanylphenyl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 129441081
methyl 5-amino-6-cyano-7-(3-methoxy-4-propan-2-yloxyphenyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 3679366
ethyl 5-amino-6-cyano-7-(4-methylsulfanylphenyl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 3815982
dimethyl 5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 4528694
dimethyl (2Z)-5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 6141149
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
dimethyl 5-amino-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 647064
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
(2Z)-5-amino-6-cyano-N-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 17273162

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-cyano-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
The IUPAC name of methyl 5-amino-6-cyano-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (CID 4221165) is methyl 5-amino-6-cyano-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.
What is the SMILES notation for methyl 5-amino-6-cyano-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
The canonical SMILES for methyl 5-amino-6-cyano-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is COC(=O)C1=c2sc(=Cc3ccncc3)c(=O)n2C(N)=C(C#N)C1c1ccncc1.
What is the InChIKey of methyl 5-amino-6-cyano-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
The InChIKey is GBOCTUSUMGBHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3S/c1-29-21(28)17-16(13-4-8-25-9-5-13)14(11-22)18(23)26-19(27)15(30-20(17)26)10-12-2-6-24-7-3-12/h2-10,16H,23H2,1H3.
What are the key properties of methyl 5-amino-6-cyano-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
methyl 5-amino-6-cyano-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 417.45 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-cyano-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 4221165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).