4-[(4-acetyl-3-fluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide

C13H12FN3O3S — CID 107718996

IUPAC4-[(4-acetyl-3-fluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
SMILESCC(=O)c1ccc(OCc2csc(C(=O)NN)n2)cc1F
InChIInChI=1S/C13H12FN3O3S/c1-7(18)10-3-2-9(4-11(10)14)20-5-8-6-21-13(16-8)12(19)17-15/h2-4,6H,5,15H2,1H3,(H,17,19)
InChIKeyKGCTWVZEIOREBM-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.67
Rot. Bonds5

About 4-[(4-acetyl-3-fluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide

4-[(4-acetyl-3-fluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide (PubChem CID 107718996) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-[(4-acetyl-3-fluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide.

Molecular Properties

Compound Name4-[(4-acetyl-3-fluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
PubChem CID107718996
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name4-[(4-acetyl-3-fluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
SMILESCC(=O)c1ccc(OCc2csc(C(=O)NN)n2)cc1F
InChIInChI=1S/C13H12FN3O3S/c1-7(18)10-3-2-9(4-11(10)14)20-5-8-6-21-13(16-8)12(19)17-15/h2-4,6H,5,15H2,1H3,(H,17,19)
InChIKeyKGCTWVZEIOREBM-UHFFFAOYSA-N
XLogP1.67
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4-dimethylphenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 63575479
4-[(4-ethylphenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 63574785
4-[(3,5-dimethoxyphenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 63570853
4-[(4-bromophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 55215150
4-[(2-fluoro-5-methylphenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 64854518
4-[(3-iodophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 55213802
4-[(5-bromo-2-fluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 114677082
4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 65203970
4-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 107101923
4-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 55213006
4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 63575285
4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide
CID 79515830

Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetyl-3-fluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide?
The IUPAC name of 4-[(4-acetyl-3-fluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide (CID 107718996) is 4-[(4-acetyl-3-fluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide.
What is the SMILES notation for 4-[(4-acetyl-3-fluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide?
The canonical SMILES for 4-[(4-acetyl-3-fluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide is CC(=O)c1ccc(OCc2csc(C(=O)NN)n2)cc1F.
What is the InChIKey of 4-[(4-acetyl-3-fluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide?
The InChIKey is KGCTWVZEIOREBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-7(18)10-3-2-9(4-11(10)14)20-5-8-6-21-13(16-8)12(19)17-15/h2-4,6H,5,15H2,1H3,(H,17,19).
What are the key properties of 4-[(4-acetyl-3-fluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide?
4-[(4-acetyl-3-fluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide has a molecular weight of 309.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetyl-3-fluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide is sourced from PubChem (CID 107718996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).