4-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

C11H10ClN3O3S — CID 53291783

IUPAC4-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1SCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C11H10ClN3O3S/c1-15-10(11(17)18-14-15)19-6-9(16)13-8-5-3-2-4-7(8)12/h2-5H,6H2,1H3,(H-,13,14,16,17)
InChIKeyTUZIUPMPUOPDPK-UHFFFAOYSA-N
MW299.74 g/mol
LogP0.96
Rot. Bonds4

About 4-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

4-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53291783) has the molecular formula C11H10ClN3O3S and a molecular weight of 299.74 g/mol. Its IUPAC name is 4-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
PubChem CID53291783
Molecular FormulaC11H10ClN3O3S
Molecular Weight299.74 g/mol
Exact Mass299.01
IUPAC Name4-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1SCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C11H10ClN3O3S/c1-15-10(11(17)18-14-15)19-6-9(16)13-8-5-3-2-4-7(8)12/h2-5H,6H2,1H3,(H-,13,14,16,17)
InChIKeyTUZIUPMPUOPDPK-UHFFFAOYSA-N
XLogP0.96
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 50.96
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-(2,3-dichloroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293685
4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291565
4-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293713
4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291533
4-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53291355
N-(2-chlorophenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 2498952
4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292383
4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53291393
2-[[2-(2-chloroanilino)-2-oxoethyl]disulfanyl]-N-(2-chlorophenyl)acetamide
CID 71330084
N-(2-chlorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 26428369
N-(2-chlorophenyl)-2-(2,3,5,6-tetrachlorophenyl)sulfanylacetamide
CID 2822568
4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293673

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (CID 53291783) is 4-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is C[n+]1noc([O-])c1SCC(=O)Nc1ccccc1Cl.
What is the InChIKey of 4-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is TUZIUPMPUOPDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3S/c1-15-10(11(17)18-14-15)19-6-9(16)13-8-5-3-2-4-7(8)12/h2-5H,6H2,1H3,(H-,13,14,16,17).
What are the key properties of 4-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
4-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 299.74 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).