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

C13H12N2O4S — CID 116526243

IUPACethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2[N+](=O)[O-])sc1C
InChIInChI=1S/C13H12N2O4S/c1-3-19-13(16)11-8(2)20-12(14-11)9-6-4-5-7-10(9)15(17)18/h4-7H,3H2,1-2H3
InChIKeyHQTPZROCIHMYIX-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.20
Rot. Bonds4

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

ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 116526243) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
PubChem CID116526243
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Nameethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2[N+](=O)[O-])sc1C
InChIInChI=1S/C13H12N2O4S/c1-3-19-13(16)11-8(2)20-12(14-11)9-6-4-5-7-10(9)15(17)18/h4-7H,3H2,1-2H3
InChIKeyHQTPZROCIHMYIX-UHFFFAOYSA-N
XLogP3.20
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
CID 66942453
ethyl 5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 116526140
ethyl 5-methyl-2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526178
methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 106696548
ethyl 5-methyl-2-quinolin-8-yl-1,3-thiazole-4-carboxylate
CID 116526054
ethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 153385827
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
ethyl 2-(5-fluoro-2-methylphenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526244
ethyl 2-(2-fluoro-4-methylphenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526312
ethyl 2-(2-aminophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate;ethyl 2-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate
CID 158085251
methyl 2-(2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115422946
ethyl 5-methyl-2-pyridin-4-yl-1,3-thiazole-4-carboxylate
CID 112693784

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate (CID 116526243) is ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2ccccc2[N+](=O)[O-])sc1C.
What is the InChIKey of ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is HQTPZROCIHMYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-3-19-13(16)11-8(2)20-12(14-11)9-6-4-5-7-10(9)15(17)18/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate?
ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 292.32 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 116526243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).