[2-(2-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

C16H17N3O6S — CID 7362599

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESCc1noc(C)c1CSCC(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O6S/c1-10-12(11(2)25-18-10)8-26-9-16(21)24-7-15(20)17-13-5-3-4-6-14(13)19(22)23/h3-6H,7-9H2,1-2H3,(H,17,20)
InChIKeyUENXOLIKZRVFJD-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.61
Rot. Bonds8

About [2-(2-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

[2-(2-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (PubChem CID 7362599) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
PubChem CID7362599
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESCc1noc(C)c1CSCC(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O6S/c1-10-12(11(2)25-18-10)8-26-9-16(21)24-7-15(20)17-13-5-3-4-6-14(13)19(22)23/h3-6H,7-9H2,1-2H3,(H,17,20)
InChIKeyUENXOLIKZRVFJD-UHFFFAOYSA-N
XLogP2.61
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate with MolForge

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 7362480
[2-(2-nitroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 29174647
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 7362525
[2-(4-ethoxyanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 7362572
ethyl 4-[[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
CID 7362556
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-methoxyphenyl)acetamide
CID 18168504
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 7362332
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-ethyl-3-nitrophenyl)acetamide
CID 30839877
[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352746
[2-[(4-chlorobenzoyl)amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 4785633
[2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525065
[2-(2-nitroanilino)-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate
CID 3929351

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (CID 7362599) is [2-(2-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is Cc1noc(C)c1CSCC(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The InChIKey is UENXOLIKZRVFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-10-12(11(2)25-18-10)8-26-9-16(21)24-7-15(20)17-13-5-3-4-6-14(13)19(22)23/h3-6H,7-9H2,1-2H3,(H,17,20).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
[2-(2-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate has a molecular weight of 379.39 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is sourced from PubChem (CID 7362599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).