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

C12H11Cl2N3O3S — CID 53291887

IUPAC4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESCC(Sc1c([O-])on[n+]1C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2N3O3S/c1-6(21-11-12(19)20-16-17(11)2)10(18)15-9-4-3-7(13)5-8(9)14/h3-6H,1-2H3,(H-,15,16,18,19)
InChIKeyVXWHKJDBSJHEAS-UHFFFAOYSA-N
MW348.21 g/mol
LogP2.00
Rot. Bonds4

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

4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53291887) has the molecular formula C12H11Cl2N3O3S and a molecular weight of 348.21 g/mol. Its IUPAC name is 4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
PubChem CID53291887
Molecular FormulaC12H11Cl2N3O3S
Molecular Weight348.21 g/mol
Exact Mass346.99
IUPAC Name4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESCC(Sc1c([O-])on[n+]1C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2N3O3S/c1-6(21-11-12(19)20-16-17(11)2)10(18)15-9-4-3-7(13)5-8(9)14/h3-6H,1-2H3,(H-,15,16,18,19)
InChIKeyVXWHKJDBSJHEAS-UHFFFAOYSA-N
XLogP2.00
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291963
4-[2-amino-3,5-dicyano-6-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53295530
2-(4-chlorophenyl)sulfanyl-N-(2,4-dichlorophenyl)propanamide
CID 2865382
4-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293327
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 18269483
4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292679
(2S)-N-(2,4-dichlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7976511
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,4-dichlorophenyl)propanamide
CID 3344758
4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292383
4-[2-amino-6-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53295572
(2S)-N-(2,4-dichlorophenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7682860
(2R)-N-(2,4-dichlorophenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7682861

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (CID 53291887) is 4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is CC(Sc1c([O-])on[n+]1C)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is VXWHKJDBSJHEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O3S/c1-6(21-11-12(19)20-16-17(11)2)10(18)15-9-4-3-7(13)5-8(9)14/h3-6H,1-2H3,(H-,15,16,18,19).
What are the key properties of 4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 348.21 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).