4-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

C13H13Cl2N3O3S — CID 53293337

IUPAC4-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESCCC(Sc1c([O-])on[n+]1C)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C13H13Cl2N3O3S/c1-3-9(22-12-13(20)21-17-18(12)2)11(19)16-8-6-4-5-7(14)10(8)15/h4-6,9H,3H2,1-2H3,(H-,16,17,19,20)
InChIKeyZESWQJCKTYXJHS-UHFFFAOYSA-N
MW362.24 g/mol
LogP2.39
Rot. Bonds5

About 4-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

4-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53293337) has the molecular formula C13H13Cl2N3O3S and a molecular weight of 362.24 g/mol. Its IUPAC name is 4-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
PubChem CID53293337
Molecular FormulaC13H13Cl2N3O3S
Molecular Weight362.24 g/mol
Exact Mass361.01
IUPAC Name4-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESCCC(Sc1c([O-])on[n+]1C)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C13H13Cl2N3O3S/c1-3-9(22-12-13(20)21-17-18(12)2)11(19)16-8-6-4-5-7(14)10(8)15/h4-6,9H,3H2,1-2H3,(H-,16,17,19,20)
InChIKeyZESWQJCKTYXJHS-UHFFFAOYSA-N
XLogP2.39
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 52.39
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

3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53293289
4-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293315
4-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293327
4-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293245
3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53292989
4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293141
4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53292525
N-(2,3-dichlorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293338
4-[3-(2,3-dichloroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293685
3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53293097
4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53293125
4-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291783

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (CID 53293337) is 4-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is CCC(Sc1c([O-])on[n+]1C)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 4-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is ZESWQJCKTYXJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O3S/c1-3-9(22-12-13(20)21-17-18(12)2)11(19)16-8-6-4-5-7(14)10(8)15/h4-6,9H,3H2,1-2H3,(H-,16,17,19,20).
What are the key properties of 4-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
4-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 362.24 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53293337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).