4-[3-(2,3-dichloroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

C12H11Cl2N3O3S — CID 53293685

IUPAC4-[3-(2,3-dichloroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1SCCC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C12H11Cl2N3O3S/c1-17-11(12(19)20-16-17)21-6-5-9(18)15-8-4-2-3-7(13)10(8)14/h2-4H,5-6H2,1H3,(H-,15,16,18,19)
InChIKeyAZMDAABYWIVOPX-UHFFFAOYSA-N
MW348.21 g/mol
LogP2.00
Rot. Bonds5

About 4-[3-(2,3-dichloroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

4-[3-(2,3-dichloroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53293685) has the molecular formula C12H11Cl2N3O3S and a molecular weight of 348.21 g/mol. Its IUPAC name is 4-[3-(2,3-dichloroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[3-(2,3-dichloroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
PubChem CID53293685
Molecular FormulaC12H11Cl2N3O3S
Molecular Weight348.21 g/mol
Exact Mass346.99
IUPAC Name4-[3-(2,3-dichloroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1SCCC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C12H11Cl2N3O3S/c1-17-11(12(19)20-16-17)21-6-5-9(18)15-8-4-2-3-7(13)10(8)14/h2-4H,5-6H2,1H3,(H-,15,16,18,19)
InChIKeyAZMDAABYWIVOPX-UHFFFAOYSA-N
XLogP2.00
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 52.00
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-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293713
4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293673
4-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291783
4-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293337
N-(2,3-dichlorophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53293686
N-(2,3-dichlorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 23804458
N,N'-bis(2,3-dichlorophenyl)dodecanediamide
CID 3641487
4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291533
3-cyclohexylsulfanyl-N-(2,3-dichlorophenyl)propanamide
CID 23917473
[2-(2,3-dichloroanilino)-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8771773
4-[2-amino-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296147
3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide
CID 2168392

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dichloroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[3-(2,3-dichloroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (CID 53293685) is 4-[3-(2,3-dichloroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[3-(2,3-dichloroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[3-(2,3-dichloroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is C[n+]1noc([O-])c1SCCC(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 4-[3-(2,3-dichloroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is AZMDAABYWIVOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O3S/c1-17-11(12(19)20-16-17)21-6-5-9(18)15-8-4-2-3-7(13)10(8)14/h2-4H,5-6H2,1H3,(H-,15,16,18,19).
What are the key properties of 4-[3-(2,3-dichloroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
4-[3-(2,3-dichloroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 348.21 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dichloroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53293685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).