2-[4-(2-ethoxyethoxy)-3-nitrophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C15H16N2O6S — CID 19965083

IUPAC2-[4-(2-ethoxyethoxy)-3-nitrophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCOCCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O6S/c1-3-22-6-7-23-12-5-4-10(8-11(12)17(20)21)14-16-9(2)13(24-14)15(18)19/h4-5,8H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyYAXJIIQHBYVAQA-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.14
Rot. Bonds8

About 2-[4-(2-ethoxyethoxy)-3-nitrophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[4-(2-ethoxyethoxy)-3-nitrophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 19965083) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-[4-(2-ethoxyethoxy)-3-nitrophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-ethoxyethoxy)-3-nitrophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID19965083
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Name2-[4-(2-ethoxyethoxy)-3-nitrophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCOCCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O6S/c1-3-22-6-7-23-12-5-4-10(8-11(12)17(20)21)14-16-9(2)13(24-14)15(18)19/h4-5,8H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyYAXJIIQHBYVAQA-UHFFFAOYSA-N
XLogP3.14
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxyethoxy)-3-nitrophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-(2-ethoxyethoxy)-3-nitrophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 19965083) is 2-[4-(2-ethoxyethoxy)-3-nitrophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(2-ethoxyethoxy)-3-nitrophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(2-ethoxyethoxy)-3-nitrophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCOCCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(2-ethoxyethoxy)-3-nitrophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is YAXJIIQHBYVAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S/c1-3-22-6-7-23-12-5-4-10(8-11(12)17(20)21)14-16-9(2)13(24-14)15(18)19/h4-5,8H,3,6-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(2-ethoxyethoxy)-3-nitrophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[4-(2-ethoxyethoxy)-3-nitrophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 352.37 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxyethoxy)-3-nitrophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 19965083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).