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

C12H10N2O6S — CID 103201513

IUPAC4-[(4-methoxy-3-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCOc1ccc(OCc2csc(C(=O)O)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O6S/c1-19-10-3-2-8(4-9(10)14(17)18)20-5-7-6-21-11(13-7)12(15)16/h2-4,6H,5H2,1H3,(H,15,16)
InChIKeyNVCJXGBFBGMXPK-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.34
Rot. Bonds6

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

4-[(4-methoxy-3-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103201513) has the molecular formula C12H10N2O6S and a molecular weight of 310.29 g/mol. Its IUPAC name is 4-[(4-methoxy-3-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methoxy-3-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103201513
Molecular FormulaC12H10N2O6S
Molecular Weight310.29 g/mol
Exact Mass310.03
IUPAC Name4-[(4-methoxy-3-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCOc1ccc(OCc2csc(C(=O)O)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O6S/c1-19-10-3-2-8(4-9(10)14(17)18)20-5-7-6-21-11(13-7)12(15)16/h2-4,6H,5H2,1H3,(H,15,16)
InChIKeyNVCJXGBFBGMXPK-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-[(5-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 102702537
4-[(4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664197
6-[(4-methoxy-3-nitrophenoxy)methyl]pyridin-2-amine
CID 103202243
4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid
CID 103201799
4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 65203970
2-(4-fluorophenyl)-4-[(4-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole
CID 8537624
4-[(3,5-difluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 62785193
4-[(3-acetamidophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664317
4-[(3-methylsulfonylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43806800
4-(4-methoxy-3-nitrophenoxy)benzoic acid
CID 103201557
4-[(4-methoxy-3-nitrophenoxy)methyl]-N-methylthiadiazol-5-amine
CID 103202251
(4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55340489

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-3-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(4-methoxy-3-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid (CID 103201513) is 4-[(4-methoxy-3-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(4-methoxy-3-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(4-methoxy-3-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid is COc1ccc(OCc2csc(C(=O)O)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-methoxy-3-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is NVCJXGBFBGMXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6S/c1-19-10-3-2-8(4-9(10)14(17)18)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-[(4-methoxy-3-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(4-methoxy-3-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-[(4-methoxy-3-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103201513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).