5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide

C12H13N3O3S — CID 63649744

IUPAC5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide
SMILESCSc1ccccc1OCc1cc(C(=O)NN)no1
InChIInChI=1S/C12H13N3O3S/c1-19-11-5-3-2-4-10(11)17-7-8-6-9(15-18-8)12(16)14-13/h2-6H,7,13H2,1H3,(H,14,16)
InChIKeyFJTLGBJGFFYJJC-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.58
Rot. Bonds5

About 5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide

5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide (PubChem CID 63649744) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide.

Molecular Properties

Compound Name5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide
PubChem CID63649744
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide
SMILESCSc1ccccc1OCc1cc(C(=O)NN)no1
InChIInChI=1S/C12H13N3O3S/c1-19-11-5-3-2-4-10(11)17-7-8-6-9(15-18-8)12(16)14-13/h2-6H,7,13H2,1H3,(H,14,16)
InChIKeyFJTLGBJGFFYJJC-UHFFFAOYSA-N
XLogP1.58
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.58
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

5-[(2-chlorophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63577021
[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine
CID 63647898
5-[(2,3-difluorophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 55214004
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 24791966
N-[(1-ethylimidazol-2-yl)methyl]-5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 42529929
N-[(2-methoxyphenyl)methyl]-N-methyl-5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 42595324
N-[(1R)-1-(furan-2-yl)ethyl]-N-methyl-5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 95211220
[(3R)-3-methylpiperidin-1-yl]-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 25379228
N-methyl-5-[(2-methylsulfanylphenoxy)methyl]-N-(pyrimidin-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 24792134
N-methyl-5-[(2-methylsulfanylphenoxy)methyl]-N-[(1R)-1-pyridin-3-ylethyl]-1,2-oxazole-3-carboxamide
CID 95221527
2-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]acetohydrazide
CID 115465259
5-[(3,4-dichlorophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63575726

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide?
The IUPAC name of 5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide (CID 63649744) is 5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide.
What is the SMILES notation for 5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide?
The canonical SMILES for 5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide is CSc1ccccc1OCc1cc(C(=O)NN)no1.
What is the InChIKey of 5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide?
The InChIKey is FJTLGBJGFFYJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-19-11-5-3-2-4-10(11)17-7-8-6-9(15-18-8)12(16)14-13/h2-6H,7,13H2,1H3,(H,14,16).
What are the key properties of 5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide?
5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide has a molecular weight of 279.32 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide is sourced from PubChem (CID 63649744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).