4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

C14H17N3O3S — CID 53291533

IUPAC4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESCCc1cccc(C)c1NC(=O)CSc1c([O-])on[n+]1C
InChIInChI=1S/C14H17N3O3S/c1-4-10-7-5-6-9(2)12(10)15-11(18)8-21-13-14(19)20-16-17(13)3/h5-7H,4,8H2,1-3H3,(H-,15,16,18,19)
InChIKeyIWIXUJUJAUTZFM-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.17
Rot. Bonds5

About 4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53291533) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
PubChem CID53291533
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESCCc1cccc(C)c1NC(=O)CSc1c([O-])on[n+]1C
InChIInChI=1S/C14H17N3O3S/c1-4-10-7-5-6-9(2)12(10)15-11(18)8-21-13-14(19)20-16-17(13)3/h5-7H,4,8H2,1-3H3,(H-,15,16,18,19)
InChIKeyIWIXUJUJAUTZFM-UHFFFAOYSA-N
XLogP1.17
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293673
4-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293245
N-(2-ethyl-6-methylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 2553207
4-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293315
N-(2-ethyl-6-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1307365
N-(2-ethyl-6-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 893537
4-[2-amino-3,5-dicyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296169
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 43250244
N-(2-ethyl-6-methylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66102896
N-(2-ethyl-6-methylphenyl)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 20948879
N-(2,6-dimethylphenyl)-2-(2-ethyl-6-methylanilino)acetamide
CID 33004349
N-(2-ethyl-6-methylphenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4039570

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (CID 53291533) is 4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is CCc1cccc(C)c1NC(=O)CSc1c([O-])on[n+]1C.
What is the InChIKey of 4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is IWIXUJUJAUTZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-4-10-7-5-6-9(2)12(10)15-11(18)8-21-13-14(19)20-16-17(13)3/h5-7H,4,8H2,1-3H3,(H-,15,16,18,19).
What are the key properties of 4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 307.38 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).