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

C19H19N3O5S — CID 664434

IUPACmethyl 5-amino-6-cyano-7-(3,4-dimethoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
SMILESCOC(=O)C1=C2SC(C)C(=O)N2C(N)=C(C#N)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H19N3O5S/c1-9-17(23)22-16(21)11(8-20)14(15(18(22)28-9)19(24)27-4)10-5-6-12(25-2)13(7-10)26-3/h5-7,9,14H,21H2,1-4H3
InChIKeyLHQHQGKTYYRGPV-UHFFFAOYSA-N
MW401.44 g/mol
LogP1.84
Rot. Bonds4

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

methyl 5-amino-6-cyano-7-(3,4-dimethoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 664434) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl 5-amino-6-cyano-7-(3,4-dimethoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-cyano-7-(3,4-dimethoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
PubChem CID664434
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Namemethyl 5-amino-6-cyano-7-(3,4-dimethoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
SMILESCOC(=O)C1=C2SC(C)C(=O)N2C(N)=C(C#N)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H19N3O5S/c1-9-17(23)22-16(21)11(8-20)14(15(18(22)28-9)19(24)27-4)10-5-6-12(25-2)13(7-10)26-3/h5-7,9,14H,21H2,1-4H3
InChIKeyLHQHQGKTYYRGPV-UHFFFAOYSA-N
XLogP1.84
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-cyano-7-(3,4-dimethoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
The IUPAC name of methyl 5-amino-6-cyano-7-(3,4-dimethoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (CID 664434) is methyl 5-amino-6-cyano-7-(3,4-dimethoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.
What is the SMILES notation for methyl 5-amino-6-cyano-7-(3,4-dimethoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
The canonical SMILES for methyl 5-amino-6-cyano-7-(3,4-dimethoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is COC(=O)C1=C2SC(C)C(=O)N2C(N)=C(C#N)C1c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 5-amino-6-cyano-7-(3,4-dimethoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
The InChIKey is LHQHQGKTYYRGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-9-17(23)22-16(21)11(8-20)14(15(18(22)28-9)19(24)27-4)10-5-6-12(25-2)13(7-10)26-3/h5-7,9,14H,21H2,1-4H3.
What are the key properties of methyl 5-amino-6-cyano-7-(3,4-dimethoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
methyl 5-amino-6-cyano-7-(3,4-dimethoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-cyano-7-(3,4-dimethoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 664434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).