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

C13H12N2O4S — CID 3824379

IUPACethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc([N+](=O)[O-])cc2)nc1C
InChIInChI=1S/C13H12N2O4S/c1-3-19-13(16)11-8(2)14-12(20-11)9-4-6-10(7-5-9)15(17)18/h4-7H,3H2,1-2H3
InChIKeyYRVCNCOSVJJZKK-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.20
Rot. Bonds4

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

ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate (PubChem CID 3824379) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
PubChem CID3824379
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Nameethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc([N+](=O)[O-])cc2)nc1C
InChIInChI=1S/C13H12N2O4S/c1-3-19-13(16)11-8(2)14-12(20-11)9-4-6-10(7-5-9)15(17)18/h4-7H,3H2,1-2H3
InChIKeyYRVCNCOSVJJZKK-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
ethyl 5-methyl-2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526178
ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 135737466
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905
ethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate
CID 23563115
2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid
CID 64662696
ethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate
CID 12553631
ethyl 2-(7-cyano-1-benzothiophen-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 67236238
2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
CID 79153259
ethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 50997801
ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 23118573
ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
CID 45157067

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate (CID 3824379) is ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc([N+](=O)[O-])cc2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is YRVCNCOSVJJZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-3-19-13(16)11-8(2)14-12(20-11)9-4-6-10(7-5-9)15(17)18/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-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 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3824379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).