4-[(5-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid

C12H10N2O6S — CID 102702537

IUPAC4-[(5-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])c(OCc2csc(C(=O)O)n2)c1
InChIInChI=1S/C12H10N2O6S/c1-19-8-2-3-9(14(17)18)10(4-8)20-5-7-6-21-11(13-7)12(15)16/h2-4,6H,5H2,1H3,(H,15,16)
InChIKeyCMYOEZUOVZPJGY-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.34
Rot. Bonds6

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

4-[(5-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 102702537) has the molecular formula C12H10N2O6S and a molecular weight of 310.29 g/mol. Its IUPAC name is 4-[(5-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID102702537
Molecular FormulaC12H10N2O6S
Molecular Weight310.29 g/mol
Exact Mass310.03
IUPAC Name4-[(5-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])c(OCc2csc(C(=O)O)n2)c1
InChIInChI=1S/C12H10N2O6S/c1-19-8-2-3-9(14(17)18)10(4-8)20-5-7-6-21-11(13-7)12(15)16/h2-4,6H,5H2,1H3,(H,15,16)
InChIKeyCMYOEZUOVZPJGY-UHFFFAOYSA-N
XLogP2.34
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.34
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

4-[(4-methoxy-3-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 103201513
4-[(4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664197
2-(5-methoxy-2-nitrophenoxy)acetic acid
CID 91683018
4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 63575285
4-[(5-fluoro-2-nitrophenoxy)methyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 9492660
3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102702530
4-(5-methoxy-2-nitrophenoxy)butanoic acid
CID 102702553
4-[(5-fluoro-2-methylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 102980015
2-(4-fluorophenyl)-4-[(4-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole
CID 8537624
ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene
CID 143133344
2-(2-bromoethoxy)-4-methoxy-1-nitrobenzene
CID 102702616
5-methoxy-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]benzoic acid
CID 61037478

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(5-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid (CID 102702537) is 4-[(5-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(5-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(5-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid is COc1ccc([N+](=O)[O-])c(OCc2csc(C(=O)O)n2)c1.
What is the InChIKey of 4-[(5-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is CMYOEZUOVZPJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6S/c1-19-8-2-3-9(14(17)18)10(4-8)20-5-7-6-21-11(13-7)12(15)16/h2-4,6H,5H2,1H3,(H,15,16).
What are the key properties of 4-[(5-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(5-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 310.29 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 102702537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).