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

C12H13N3O5S — CID 63569829

IUPAC5-[(3-methylsulfonylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide
SMILESCS(=O)(=O)c1cccc(OCc2cc(C(=O)NN)no2)c1
InChIInChI=1S/C12H13N3O5S/c1-21(17,18)10-4-2-3-8(5-10)19-7-9-6-11(15-20-9)12(16)14-13/h2-6H,7,13H2,1H3,(H,14,16)
InChIKeyTYVNLESAPXRHFL-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.26
Rot. Bonds5

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

5-[(3-methylsulfonylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide (PubChem CID 63569829) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 5-[(3-methylsulfonylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide.

Molecular Properties

Compound Name5-[(3-methylsulfonylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide
PubChem CID63569829
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name5-[(3-methylsulfonylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide
SMILESCS(=O)(=O)c1cccc(OCc2cc(C(=O)NN)no2)c1
InChIInChI=1S/C12H13N3O5S/c1-21(17,18)10-4-2-3-8(5-10)19-7-9-6-11(15-20-9)12(16)14-13/h2-6H,7,13H2,1H3,(H,14,16)
InChIKeyTYVNLESAPXRHFL-UHFFFAOYSA-N
XLogP0.26
TPSA124.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(3-bromophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63576178
5-[(3,4-dichlorophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63575726
5-[(4-ethylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 55214370
N-methyl-1-[5-[(3-methylsulfonylphenoxy)methyl]furan-2-yl]methanamine
CID 62484331
5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63591174
5-[(2,3-difluorophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 55214004
5-[(2-chlorophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63577021
5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63649744
[2-[(3-methylsulfonylphenoxy)methyl]-4-pyridinyl]hydrazine
CID 79259849
5-[(4-methylsulfonylphenoxy)methyl]furan-2-carbohydrazide
CID 63568571
5-[(3-hydroxyphenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 117216896
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylsulfonylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide?
The IUPAC name of 5-[(3-methylsulfonylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide (CID 63569829) is 5-[(3-methylsulfonylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide.
What is the SMILES notation for 5-[(3-methylsulfonylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide?
The canonical SMILES for 5-[(3-methylsulfonylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide is CS(=O)(=O)c1cccc(OCc2cc(C(=O)NN)no2)c1.
What is the InChIKey of 5-[(3-methylsulfonylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide?
The InChIKey is TYVNLESAPXRHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-21(17,18)10-4-2-3-8(5-10)19-7-9-6-11(15-20-9)12(16)14-13/h2-6H,7,13H2,1H3,(H,14,16).
What are the key properties of 5-[(3-methylsulfonylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide?
5-[(3-methylsulfonylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide has a molecular weight of 311.32 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylsulfonylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide is sourced from PubChem (CID 63569829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).