N-(2,3-dichlorophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide

C12H12Cl2N3O3S+ — CID 53293686

IUPACN-(2,3-dichlorophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
SMILESC[n+]1[nH]oc(=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)/p+1
InChIKeyAZMDAABYWIVOPX-UHFFFAOYSA-O
MW349.22 g/mol
LogP2.22
Rot. Bonds5

About N-(2,3-dichlorophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide

N-(2,3-dichlorophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide (PubChem CID 53293686) has the molecular formula C12H12Cl2N3O3S+ and a molecular weight of 349.22 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
PubChem CID53293686
Molecular FormulaC12H12Cl2N3O3S+
Molecular Weight349.22 g/mol
Exact Mass348.00
IUPAC NameN-(2,3-dichlorophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
SMILESC[n+]1[nH]oc(=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)/p+1
InChIKeyAZMDAABYWIVOPX-UHFFFAOYSA-O
XLogP2.22
TPSA78.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
N-(2,3-dichlorophenyl)-3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carboxamide
CID 53290629
N-(2,3-dichlorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 23804458
N,N'-bis(2,3-dichlorophenyl)dodecanediamide
CID 3641487
N-(2,5-dimethylphenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53293828
3-cyclohexylsulfanyl-N-(2,3-dichlorophenyl)propanamide
CID 23917473
[2-(2,3-dichloroanilino)-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8771773
S-propyl N-(2,3-dichlorophenyl)carbamothioate
CID 4137558
3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide
CID 2168392
5-bromo-N-(2,3-dichlorophenyl)pentanamide
CID 103601714
N-(2-chlorophenyl)-3-phenylsulfanylpropanamide
CID 7965800

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The IUPAC name of N-(2,3-dichlorophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide (CID 53293686) is N-(2,3-dichlorophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide is C[n+]1[nH]oc(=O)c1SCCC(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of N-(2,3-dichlorophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The InChIKey is AZMDAABYWIVOPX-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of N-(2,3-dichlorophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
N-(2,3-dichlorophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide has a molecular weight of 349.22 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide is sourced from PubChem (CID 53293686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).