3-ethyl-5-methyl-N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-1,2-oxazole-4-carboxamide

C14H15N3O5S — CID 138014469

IUPAC3-ethyl-5-methyl-N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-1,2-oxazole-4-carboxamide
SMILESCCc1noc(C)c1C(=O)N=S(C)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O5S/c1-4-12-13(9(2)22-15-12)14(18)16-23(3,21)11-7-5-10(6-8-11)17(19)20/h5-8H,4H2,1-3H3
InChIKeySARRZYWXPBUTAS-UHFFFAOYSA-N
MW337.36 g/mol
LogP2.75
Rot. Bonds4

About 3-ethyl-5-methyl-N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-1,2-oxazole-4-carboxamide

3-ethyl-5-methyl-N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-1,2-oxazole-4-carboxamide (PubChem CID 138014469) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is 3-ethyl-5-methyl-N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-ethyl-5-methyl-N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-1,2-oxazole-4-carboxamide
PubChem CID138014469
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC Name3-ethyl-5-methyl-N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-1,2-oxazole-4-carboxamide
SMILESCCc1noc(C)c1C(=O)N=S(C)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O5S/c1-4-12-13(9(2)22-15-12)14(18)16-23(3,21)11-7-5-10(6-8-11)17(19)20/h5-8H,4H2,1-3H3
InChIKeySARRZYWXPBUTAS-UHFFFAOYSA-N
XLogP2.75
TPSA115.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate
CID 59674069
3-ethyl-5-methyl-N-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxamide
CID 29201390
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-3-nitrobenzamide
CID 122208395
3-ethyl-5-methyl-1,2-oxazole-4-carboxylic acid
CID 2063310
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7531127
(4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3524806
3-ethyl-5-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-1,2-oxazole-4-carboxamide
CID 24687486
1-[4-(dimethylamino)phenyl]-3-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]urea
CID 59550835
3-ethyl-5-methyl-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide
CID 6468193
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(4-nitrophenyl)sulfonylphenyl]propanamide
CID 30932866
trimethyl-[4-methyl-3-(4-nitrophenyl)-1,2-oxazol-5-yl]silane
CID 158258419
N-[ethyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 58533485

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-ethyl-5-methyl-N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-1,2-oxazole-4-carboxamide (CID 138014469) is 3-ethyl-5-methyl-N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-ethyl-5-methyl-N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-ethyl-5-methyl-N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-1,2-oxazole-4-carboxamide is CCc1noc(C)c1C(=O)N=S(C)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-ethyl-5-methyl-N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-1,2-oxazole-4-carboxamide?
The InChIKey is SARRZYWXPBUTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c1-4-12-13(9(2)22-15-12)14(18)16-23(3,21)11-7-5-10(6-8-11)17(19)20/h5-8H,4H2,1-3H3.
What are the key properties of 3-ethyl-5-methyl-N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-1,2-oxazole-4-carboxamide?
3-ethyl-5-methyl-N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-1,2-oxazole-4-carboxamide has a molecular weight of 337.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 138014469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).