6-O-ethyl 8-O-methyl 5-amino-7-(2-hydroxy-5-nitrophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

C19H19N3O8S — CID 17272839

IUPAC6-O-ethyl 8-O-methyl 5-amino-7-(2-hydroxy-5-nitrophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
SMILESCCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C19H19N3O8S/c1-4-30-19(26)13-12(10-7-9(22(27)28)5-6-11(10)23)14(18(25)29-3)17-21(15(13)20)16(24)8(2)31-17/h5-8,12,23H,4,20H2,1-3H3
InChIKeyAJWDXEWXJVDZPB-UHFFFAOYSA-N
MW449.44 g/mol
LogP1.48
Rot. Bonds5

About 6-O-ethyl 8-O-methyl 5-amino-7-(2-hydroxy-5-nitrophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

6-O-ethyl 8-O-methyl 5-amino-7-(2-hydroxy-5-nitrophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (PubChem CID 17272839) has the molecular formula C19H19N3O8S and a molecular weight of 449.44 g/mol. Its IUPAC name is 6-O-ethyl 8-O-methyl 5-amino-7-(2-hydroxy-5-nitrophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 8-O-methyl 5-amino-7-(2-hydroxy-5-nitrophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
PubChem CID17272839
Molecular FormulaC19H19N3O8S
Molecular Weight449.44 g/mol
Exact Mass449.09
IUPAC Name6-O-ethyl 8-O-methyl 5-amino-7-(2-hydroxy-5-nitrophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
SMILESCCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C19H19N3O8S/c1-4-30-19(26)13-12(10-7-9(22(27)28)5-6-11(10)23)14(18(25)29-3)17-21(15(13)20)16(24)8(2)31-17/h5-8,12,23H,4,20H2,1-3H3
InChIKeyAJWDXEWXJVDZPB-UHFFFAOYSA-N
XLogP1.48
TPSA162.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-O-ethyl 8-O-methyl 5-amino-7-(2-hydroxy-5-nitrophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate with MolForge

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Related Compounds

diethyl (2S,7S)-5-amino-2-methyl-7-(3-nitrophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 2224098
8-O-ethyl 6-O-methyl (2R,7R)-5-amino-7-(2-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 41177752
6-O-ethyl 8-O-methyl (2S,7R)-5-amino-7-(4-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 1264098
8-O-ethyl 6-O-methyl 5-amino-7-(3-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 17272840
diethyl (2R,7S)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 41177720
diethyl (2S,7R)-5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 7266623
dimethyl (2R,7R)-5-amino-2-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 7266627
methyl (2S,7R)-5-amino-6-cyano-2-methyl-3-oxo-7-(3,4,5-trimethoxyphenyl)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 2033604
methyl (4R)-4-(2-hydroxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7572042
dimethyl 5-amino-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 17272825
dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
CID 2939882
8-O-ethyl 6-O-methyl (2E)-5-amino-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 44663110

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 8-O-methyl 5-amino-7-(2-hydroxy-5-nitrophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The IUPAC name of 6-O-ethyl 8-O-methyl 5-amino-7-(2-hydroxy-5-nitrophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (CID 17272839) is 6-O-ethyl 8-O-methyl 5-amino-7-(2-hydroxy-5-nitrophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 8-O-methyl 5-amino-7-(2-hydroxy-5-nitrophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The canonical SMILES for 6-O-ethyl 8-O-methyl 5-amino-7-(2-hydroxy-5-nitrophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is CCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 6-O-ethyl 8-O-methyl 5-amino-7-(2-hydroxy-5-nitrophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The InChIKey is AJWDXEWXJVDZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O8S/c1-4-30-19(26)13-12(10-7-9(22(27)28)5-6-11(10)23)14(18(25)29-3)17-21(15(13)20)16(24)8(2)31-17/h5-8,12,23H,4,20H2,1-3H3.
What are the key properties of 6-O-ethyl 8-O-methyl 5-amino-7-(2-hydroxy-5-nitrophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
6-O-ethyl 8-O-methyl 5-amino-7-(2-hydroxy-5-nitrophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate has a molecular weight of 449.44 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 8-O-methyl 5-amino-7-(2-hydroxy-5-nitrophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 17272839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).