ethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate

C12H11N3O4S — CID 12553631

IUPACethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate
SMILESCCOC(=O)c1snc(-c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C12H11N3O4S/c1-2-19-12(16)11-9(13)10(14-20-11)7-3-5-8(6-4-7)15(17)18/h3-6H,2,13H2,1H3
InChIKeyVDLVAZVGZOPEPZ-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.48
Rot. Bonds4

About ethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate

ethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate (PubChem CID 12553631) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is ethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate
PubChem CID12553631
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Nameethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate
SMILESCCOC(=O)c1snc(-c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C12H11N3O4S/c1-2-19-12(16)11-9(13)10(14-20-11)7-3-5-8(6-4-7)15(17)18/h3-6H,2,13H2,1H3
InChIKeyVDLVAZVGZOPEPZ-UHFFFAOYSA-N
XLogP2.48
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 3-(4-acetamidophenyl)-4-amino-1,2-thiazole-5-carboxylate
CID 134095187
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 23118573
ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate
CID 23819260
ethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 44542997
ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 626447
ethyl 5-methyl-2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526178
ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 102360140
methyl 4-amino-3-(4-fluorophenyl)-1,2-thiazole-5-carboxylate
CID 13073191
ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate
CID 900070
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
CID 45157067

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate (CID 12553631) is ethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate is CCOC(=O)c1snc(-c2ccc([N+](=O)[O-])cc2)c1N.
What is the InChIKey of ethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate?
The InChIKey is VDLVAZVGZOPEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-2-19-12(16)11-9(13)10(14-20-11)7-3-5-8(6-4-7)15(17)18/h3-6H,2,13H2,1H3.
What are the key properties of ethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate?
ethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate has a molecular weight of 293.30 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 12553631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).