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

C13H15N3O2S — CID 63582283

IUPAC5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
SMILESCc1ccc(SCc2cc(C(=O)NN)no2)cc1C
InChIInChI=1S/C13H15N3O2S/c1-8-3-4-11(5-9(8)2)19-7-10-6-12(16-18-10)13(17)15-14/h3-6H,7,14H2,1-2H3,(H,15,17)
InChIKeyNPEUUWBFKAPCHJ-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.19
Rot. Bonds4

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

5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide (PubChem CID 63582283) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide.

Molecular Properties

Compound Name5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
PubChem CID63582283
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
SMILESCc1ccc(SCc2cc(C(=O)NN)no2)cc1C
InChIInChI=1S/C13H15N3O2S/c1-8-3-4-11(5-9(8)2)19-7-10-6-12(16-18-10)13(17)15-14/h3-6H,7,14H2,1-2H3,(H,15,17)
InChIKeyNPEUUWBFKAPCHJ-UHFFFAOYSA-N
XLogP2.19
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.19
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-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63591174
5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide
CID 63581188
3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide
CID 63581352
5-[(2,5-difluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63581387
2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
CID 79148845
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-[(2-nitrophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63580656
5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63581050
5-(cyclopentylmethylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide
CID 55213330
3-[(4-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide
CID 79148671

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide?
The IUPAC name of 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide (CID 63582283) is 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide.
What is the SMILES notation for 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide?
The canonical SMILES for 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide is Cc1ccc(SCc2cc(C(=O)NN)no2)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide?
The InChIKey is NPEUUWBFKAPCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8-3-4-11(5-9(8)2)19-7-10-6-12(16-18-10)13(17)15-14/h3-6H,7,14H2,1-2H3,(H,15,17).
What are the key properties of 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide?
5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide has a molecular weight of 277.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide is sourced from PubChem (CID 63582283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).