ethyl 4-methyl-2-nitro-5-phenyl-5H-1,3-thiazole-4-carboxylate

C13H14N2O4S — CID 174522685

IUPACethyl 4-methyl-2-nitro-5-phenyl-5H-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)C1(C)N=C([N+](=O)[O-])SC1c1ccccc1
InChIInChI=1S/C13H14N2O4S/c1-3-19-11(16)13(2)10(9-7-5-4-6-8-9)20-12(14-13)15(17)18/h4-8,10H,3H2,1-2H3
InChIKeyUWIBRDBXSMRRDO-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.43
Rot. Bonds3

About ethyl 4-methyl-2-nitro-5-phenyl-5H-1,3-thiazole-4-carboxylate

ethyl 4-methyl-2-nitro-5-phenyl-5H-1,3-thiazole-4-carboxylate (PubChem CID 174522685) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is ethyl 4-methyl-2-nitro-5-phenyl-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-nitro-5-phenyl-5H-1,3-thiazole-4-carboxylate
PubChem CID174522685
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Nameethyl 4-methyl-2-nitro-5-phenyl-5H-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)C1(C)N=C([N+](=O)[O-])SC1c1ccccc1
InChIInChI=1S/C13H14N2O4S/c1-3-19-11(16)13(2)10(9-7-5-4-6-8-9)20-12(14-13)15(17)18/h4-8,10H,3H2,1-2H3
InChIKeyUWIBRDBXSMRRDO-UHFFFAOYSA-N
XLogP2.43
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.43
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

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trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
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triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate
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cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
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diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate
CID 132584979
ethyl 3-cyano-2-(4-nitrophenyl)-4-phenyl-5-thiophen-2-yl-4H-pyrazole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-nitro-5-phenyl-5H-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 4-methyl-2-nitro-5-phenyl-5H-1,3-thiazole-4-carboxylate (CID 174522685) is ethyl 4-methyl-2-nitro-5-phenyl-5H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-nitro-5-phenyl-5H-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-nitro-5-phenyl-5H-1,3-thiazole-4-carboxylate is CCOC(=O)C1(C)N=C([N+](=O)[O-])SC1c1ccccc1.
What is the InChIKey of ethyl 4-methyl-2-nitro-5-phenyl-5H-1,3-thiazole-4-carboxylate?
The InChIKey is UWIBRDBXSMRRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-3-19-11(16)13(2)10(9-7-5-4-6-8-9)20-12(14-13)15(17)18/h4-8,10H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-2-nitro-5-phenyl-5H-1,3-thiazole-4-carboxylate?
ethyl 4-methyl-2-nitro-5-phenyl-5H-1,3-thiazole-4-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-nitro-5-phenyl-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 174522685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).