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

C12H13BrN3O3S+ — CID 53293644

IUPACN-(2-bromophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
SMILESC[n+]1[nH]oc(=O)c1SCCC(=O)Nc1ccccc1Br
InChIInChI=1S/C12H12BrN3O3S/c1-16-11(12(18)19-15-16)20-7-6-10(17)14-9-5-3-2-4-8(9)13/h2-5H,6-7H2,1H3,(H-,14,15,17,18)/p+1
InChIKeyPCNUCEKLJIEQMZ-UHFFFAOYSA-O
MW359.23 g/mol
LogP1.68
Rot. Bonds5

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

N-(2-bromophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide (PubChem CID 53293644) has the molecular formula C12H13BrN3O3S+ and a molecular weight of 359.23 g/mol. Its IUPAC name is N-(2-bromophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
PubChem CID53293644
Molecular FormulaC12H13BrN3O3S+
Molecular Weight359.23 g/mol
Exact Mass357.99
IUPAC NameN-(2-bromophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
SMILESC[n+]1[nH]oc(=O)c1SCCC(=O)Nc1ccccc1Br
InChIInChI=1S/C12H12BrN3O3S/c1-16-11(12(18)19-15-16)20-7-6-10(17)14-9-5-3-2-4-8(9)13/h2-5H,6-7H2,1H3,(H-,14,15,17,18)/p+1
InChIKeyPCNUCEKLJIEQMZ-UHFFFAOYSA-O
XLogP1.68
TPSA78.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 51.68
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

3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 53293752
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
N-(2,5-dimethylphenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53293828
N-(2-bromophenyl)butanamide
CID 732405
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-quinolin-5-ylacetamide
CID 53291342
4-(2-bromoanilino)-4-oxobutanoic acid
CID 744789
ethyl 2-[3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53294377
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 53293124
N-(2-fluorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293220
[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 2414095
4-(2-bromoanilino)-4-oxobutanoate
CID 6935665
methyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate
CID 55752693

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-bromophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide (CID 53293644) is N-(2-bromophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-bromophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-bromophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide is C[n+]1[nH]oc(=O)c1SCCC(=O)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The InChIKey is PCNUCEKLJIEQMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12BrN3O3S/c1-16-11(12(18)19-15-16)20-7-6-10(17)14-9-5-3-2-4-8(9)13/h2-5H,6-7H2,1H3,(H-,14,15,17,18)/p+1.
What are the key properties of N-(2-bromophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
N-(2-bromophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide has a molecular weight of 359.23 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide is sourced from PubChem (CID 53293644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).