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

C11H10N4O4S — CID 63580656

IUPAC5-[(2-nitrophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
SMILESNNC(=O)c1cc(CSc2ccccc2[N+](=O)[O-])on1
InChIInChI=1S/C11H10N4O4S/c12-13-11(16)8-5-7(19-14-8)6-20-10-4-2-1-3-9(10)15(17)18/h1-5H,6,12H2,(H,13,16)
InChIKeyKRYBEUVTSMVJLX-UHFFFAOYSA-N
MW294.29 g/mol
LogP1.48
Rot. Bonds5

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

5-[(2-nitrophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide (PubChem CID 63580656) has the molecular formula C11H10N4O4S and a molecular weight of 294.29 g/mol. Its IUPAC name is 5-[(2-nitrophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide.

Molecular Properties

Compound Name5-[(2-nitrophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
PubChem CID63580656
Molecular FormulaC11H10N4O4S
Molecular Weight294.29 g/mol
Exact Mass294.04
IUPAC Name5-[(2-nitrophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
SMILESNNC(=O)c1cc(CSc2ccccc2[N+](=O)[O-])on1
InChIInChI=1S/C11H10N4O4S/c12-13-11(16)8-5-7(19-14-8)6-20-10-4-2-1-3-9(10)15(17)18/h1-5H,6,12H2,(H,13,16)
InChIKeyKRYBEUVTSMVJLX-UHFFFAOYSA-N
XLogP1.48
TPSA124.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.48
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2,5-difluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63581387
5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63591174
5-[(4-amino-2-bromophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 82840690
5-(benzylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide
CID 63581894
5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397383
[5-[(2-nitrophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]hydrazine
CID 79764045
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
1-(3,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801532
5-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine
CID 62187535
2-(2-nitrophenyl)sulfanyl-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 75476904
1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol
CID 112560951

Frequently Asked Questions

What is the IUPAC name of 5-[(2-nitrophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide?
The IUPAC name of 5-[(2-nitrophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide (CID 63580656) is 5-[(2-nitrophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide.
What is the SMILES notation for 5-[(2-nitrophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide?
The canonical SMILES for 5-[(2-nitrophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide is NNC(=O)c1cc(CSc2ccccc2[N+](=O)[O-])on1.
What is the InChIKey of 5-[(2-nitrophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide?
The InChIKey is KRYBEUVTSMVJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4S/c12-13-11(16)8-5-7(19-14-8)6-20-10-4-2-1-3-9(10)15(17)18/h1-5H,6,12H2,(H,13,16).
What are the key properties of 5-[(2-nitrophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide?
5-[(2-nitrophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide has a molecular weight of 294.29 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-nitrophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide is sourced from PubChem (CID 63580656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).