5-(benzylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide

C12H13N3O2S — CID 63581894

IUPAC5-(benzylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide
SMILESNNC(=O)c1cc(CSCc2ccccc2)on1
InChIInChI=1S/C12H13N3O2S/c13-14-12(16)11-6-10(17-15-11)8-18-7-9-4-2-1-3-5-9/h1-6H,7-8,13H2,(H,14,16)
InChIKeyMJICPWDYIYUYLB-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.71
Rot. Bonds5

About 5-(benzylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide

5-(benzylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide (PubChem CID 63581894) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 5-(benzylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide.

Molecular Properties

Compound Name5-(benzylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide
PubChem CID63581894
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name5-(benzylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide
SMILESNNC(=O)c1cc(CSCc2ccccc2)on1
InChIInChI=1S/C12H13N3O2S/c13-14-12(16)11-6-10(17-15-11)8-18-7-9-4-2-1-3-5-9/h1-6H,7-8,13H2,(H,14,16)
InChIKeyMJICPWDYIYUYLB-UHFFFAOYSA-N
XLogP1.71
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397512
5-(benzylsulfanylmethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 90326219
5-(cyclopentylmethylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide
CID 55213330
5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 62770742
5-[(2-nitrophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63580656
5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63582283
5-(3-hydroxybutan-2-ylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide
CID 107772095
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-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63591174
5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63649744
5-[(2-chlorophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63577021

Frequently Asked Questions

What is the IUPAC name of 5-(benzylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide?
The IUPAC name of 5-(benzylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide (CID 63581894) is 5-(benzylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide.
What is the SMILES notation for 5-(benzylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide?
The canonical SMILES for 5-(benzylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide is NNC(=O)c1cc(CSCc2ccccc2)on1.
What is the InChIKey of 5-(benzylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide?
The InChIKey is MJICPWDYIYUYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c13-14-12(16)11-6-10(17-15-11)8-18-7-9-4-2-1-3-5-9/h1-6H,7-8,13H2,(H,14,16).
What are the key properties of 5-(benzylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide?
5-(benzylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide has a molecular weight of 263.32 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide is sourced from PubChem (CID 63581894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).