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

C20H21N3O7S — CID 2224098

IUPACdiethyl (2S,7S)-5-amino-2-methyl-7-(3-nitrophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
SMILESCCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O7S/c1-4-29-19(25)14-13(11-7-6-8-12(9-11)23(27)28)15(20(26)30-5-2)18-22(16(14)21)17(24)10(3)31-18/h6-10,13H,4-5,21H2,1-3H3/t10-,13-/m0/s1
InChIKeyZTBSXRKQIXLYFX-GWCFXTLKSA-N
MW447.47 g/mol
LogP2.16
Rot. Bonds6

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

diethyl (2S,7S)-5-amino-2-methyl-7-(3-nitrophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (PubChem CID 2224098) has the molecular formula C20H21N3O7S and a molecular weight of 447.47 g/mol. Its IUPAC name is diethyl (2S,7S)-5-amino-2-methyl-7-(3-nitrophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,7S)-5-amino-2-methyl-7-(3-nitrophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
PubChem CID2224098
Molecular FormulaC20H21N3O7S
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC Namediethyl (2S,7S)-5-amino-2-methyl-7-(3-nitrophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
SMILESCCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O7S/c1-4-29-19(25)14-13(11-7-6-8-12(9-11)23(27)28)15(20(26)30-5-2)18-22(16(14)21)17(24)10(3)31-18/h6-10,13H,4-5,21H2,1-3H3/t10-,13-/m0/s1
InChIKeyZTBSXRKQIXLYFX-GWCFXTLKSA-N
XLogP2.16
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
8-O-ethyl 6-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 40624125
dimethyl (2R,7R)-5-amino-2-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 7266627
diethyl 6-amino-5-carbamoyl-1-(4-chlorophenyl)-4-(3-nitrophenyl)-4H-pyridine-2,3-dicarboxylate
CID 139222661
6-O-ethyl 8-O-methyl 5-amino-7-(2-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 4714330
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
ethyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate
CID 10322052
3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
dimethyl 5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 3481369

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,7S)-5-amino-2-methyl-7-(3-nitrophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The IUPAC name of 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) is diethyl (2S,7S)-5-amino-2-methyl-7-(3-nitrophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.
What is the SMILES notation for diethyl (2S,7S)-5-amino-2-methyl-7-(3-nitrophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The canonical SMILES for diethyl (2S,7S)-5-amino-2-methyl-7-(3-nitrophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is CCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl (2S,7S)-5-amino-2-methyl-7-(3-nitrophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The InChIKey is ZTBSXRKQIXLYFX-GWCFXTLKSA-N. The full InChI is InChI=1S/C20H21N3O7S/c1-4-29-19(25)14-13(11-7-6-8-12(9-11)23(27)28)15(20(26)30-5-2)18-22(16(14)21)17(24)10(3)31-18/h6-10,13H,4-5,21H2,1-3H3/t10-,13-/m0/s1.
What are the key properties of diethyl (2S,7S)-5-amino-2-methyl-7-(3-nitrophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
diethyl (2S,7S)-5-amino-2-methyl-7-(3-nitrophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate has a molecular weight of 447.47 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,7S)-5-amino-2-methyl-7-(3-nitrophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 2224098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).