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

C11H8N2O5S — CID 43664197

IUPAC4-[(4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(COc2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C11H8N2O5S/c14-11(15)10-12-7(6-19-10)5-18-9-3-1-8(2-4-9)13(16)17/h1-4,6H,5H2,(H,14,15)
InChIKeyXNXNOFSTEHOKKD-UHFFFAOYSA-N
MW280.26 g/mol
LogP2.33
Rot. Bonds5

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

4-[(4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 43664197) has the molecular formula C11H8N2O5S and a molecular weight of 280.26 g/mol. Its IUPAC name is 4-[(4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID43664197
Molecular FormulaC11H8N2O5S
Molecular Weight280.26 g/mol
Exact Mass280.02
IUPAC Name4-[(4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(COc2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C11H8N2O5S/c14-11(15)10-12-7(6-19-10)5-18-9-3-1-8(2-4-9)13(16)17/h1-4,6H,5H2,(H,14,15)
InChIKeyXNXNOFSTEHOKKD-UHFFFAOYSA-N
XLogP2.33
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
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'}

Analyze 4-[(4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-methoxy-3-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 103201513
4-[(5-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 102702537
4-[4-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]benzamide
CID 60564841
4-[(3,5-difluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 62785193
4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 65203970
4-[(5-chloro-3-pyridinyl)oxymethyl]-1,3-thiazole-2-carboxylic acid
CID 64600945
4-[(6-nitroindazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664469
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
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-bromophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 55215150
4-[(5-fluoro-2-methylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 102980015

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid (CID 43664197) is 4-[(4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(COc2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of 4-[(4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is XNXNOFSTEHOKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5S/c14-11(15)10-12-7(6-19-10)5-18-9-3-1-8(2-4-9)13(16)17/h1-4,6H,5H2,(H,14,15).
What are the key properties of 4-[(4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 280.26 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 43664197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).