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

C11H6F2N2O5S — CID 63597937

IUPAC4-[(2,5-difluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(COc2cc(F)c([N+](=O)[O-])cc2F)cs1
InChIInChI=1S/C11H6F2N2O5S/c12-6-2-9(7(13)1-8(6)15(18)19)20-3-5-4-21-10(14-5)11(16)17/h1-2,4H,3H2,(H,16,17)
InChIKeySYJPOLAOUYPYDT-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.61
Rot. Bonds5

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

4-[(2,5-difluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 63597937) has the molecular formula C11H6F2N2O5S and a molecular weight of 316.24 g/mol. Its IUPAC name is 4-[(2,5-difluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-difluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID63597937
Molecular FormulaC11H6F2N2O5S
Molecular Weight316.24 g/mol
Exact Mass316.00
IUPAC Name4-[(2,5-difluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(COc2cc(F)c([N+](=O)[O-])cc2F)cs1
InChIInChI=1S/C11H6F2N2O5S/c12-6-2-9(7(13)1-8(6)15(18)19)20-3-5-4-21-10(14-5)11(16)17/h1-2,4H,3H2,(H,16,17)
InChIKeySYJPOLAOUYPYDT-UHFFFAOYSA-N
XLogP2.61
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.61
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(2,5-difluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid (CID 63597937) is 4-[(2,5-difluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(2,5-difluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(2,5-difluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(COc2cc(F)c([N+](=O)[O-])cc2F)cs1.
What is the InChIKey of 4-[(2,5-difluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is SYJPOLAOUYPYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N2O5S/c12-6-2-9(7(13)1-8(6)15(18)19)20-3-5-4-21-10(14-5)11(16)17/h1-2,4H,3H2,(H,16,17).
What are the key properties of 4-[(2,5-difluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(2,5-difluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 316.24 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 63597937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).