5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide

C12H13N3O4S2 — CID 63591174

IUPAC5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
SMILESCS(=O)(=O)c1ccc(SCc2cc(C(=O)NN)no2)cc1
InChIInChI=1S/C12H13N3O4S2/c1-21(17,18)10-4-2-9(3-5-10)20-7-8-6-11(15-19-8)12(16)14-13/h2-6H,7,13H2,1H3,(H,14,16)
InChIKeyCFIPRDZFMGTPNG-UHFFFAOYSA-N
MW327.39 g/mol
LogP0.97
Rot. Bonds5

About 5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide

5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide (PubChem CID 63591174) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide.

Molecular Properties

Compound Name5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
PubChem CID63591174
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC Name5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
SMILESCS(=O)(=O)c1ccc(SCc2cc(C(=O)NN)no2)cc1
InChIInChI=1S/C12H13N3O4S2/c1-21(17,18)10-4-2-9(3-5-10)20-7-8-6-11(15-19-8)12(16)14-13/h2-6H,7,13H2,1H3,(H,14,16)
InChIKeyCFIPRDZFMGTPNG-UHFFFAOYSA-N
XLogP0.97
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.97
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-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63582283
5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide
CID 63581188
5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 63590993
5-[(2-nitrophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63580656
5-[(3-methylsulfonylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63569829
5-[(2,5-difluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63581387
5-[(4-amino-2-bromophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 82840690
5-(benzylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide
CID 63581894
5-(3-hydroxybutan-2-ylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide
CID 107772095
5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63581050
4-methylsulfonylbenzohydrazide
CID 11042107
5-[[methyl(propan-2-yl)amino]methyl]-1,2-oxazole-3-carbohydrazide
CID 63570255

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide?
The IUPAC name of 5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide (CID 63591174) is 5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide.
What is the SMILES notation for 5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide?
The canonical SMILES for 5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide is CS(=O)(=O)c1ccc(SCc2cc(C(=O)NN)no2)cc1.
What is the InChIKey of 5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide?
The InChIKey is CFIPRDZFMGTPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c1-21(17,18)10-4-2-9(3-5-10)20-7-8-6-11(15-19-8)12(16)14-13/h2-6H,7,13H2,1H3,(H,14,16).
What are the key properties of 5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide?
5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide has a molecular weight of 327.39 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide is sourced from PubChem (CID 63591174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).