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

C13H12N2O5S — CID 135737466

IUPACethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(O)c([N+](=O)[O-])c2)nc1C
InChIInChI=1S/C13H12N2O5S/c1-3-20-13(17)11-7(2)14-12(21-11)8-4-5-10(16)9(6-8)15(18)19/h4-6,16H,3H2,1-2H3
InChIKeyIGVKTGODUOAVBZ-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.91
Rot. Bonds4

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

ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 135737466) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID135737466
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Nameethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(O)c([N+](=O)[O-])c2)nc1C
InChIInChI=1S/C13H12N2O5S/c1-3-20-13(17)11-7(2)14-12(21-11)8-4-5-10(16)9(6-8)15(18)19/h4-6,16H,3H2,1-2H3
InChIKeyIGVKTGODUOAVBZ-UHFFFAOYSA-N
XLogP2.91
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.91
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 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
2-methylpropyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate
CID 19965092
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905
ethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 50997801
ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 169437678
ethyl 2-(3-chloro-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 68753282
ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 22282457
ethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate
CID 23563115
ethyl 4-methyl-2-[3-methyl-5-(4-methylphenyl)thiophen-2-yl]-1,3-thiazole-5-carboxylate
CID 66645098
ethyl 2-(7-cyano-1-benzothiophen-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 67236238
(3-methyl-4-nitrophenyl) 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55414450

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 135737466) is ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc(O)c([N+](=O)[O-])c2)nc1C.
What is the InChIKey of ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is IGVKTGODUOAVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-3-20-13(17)11-7(2)14-12(21-11)8-4-5-10(16)9(6-8)15(18)19/h4-6,16H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 308.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 135737466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).