5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;5-bromo-2-sulfanylidene-1H-pyridine-3-carboxylic acid

C19H20BrFN4O4S — CID 145411171

IUPAC5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;5-bromo-2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESCc1ccc(F)c(C(C)C(N)c2n[nH]c(=O)o2)c1C.O=C(O)c1cc(Br)c[nH]c1=S
InChIInChI=1S/C13H16FN3O2.C6H4BrNO2S/c1-6-4-5-9(14)10(7(6)2)8(3)11(15)12-16-17-13(18)19-12;7-3-1-4(6(9)10)5(11)8-2-3/h4-5,8,11H,15H2,1-3H3,(H,17,18);1-2H,(H,8,11)(H,9,10)
InChIKeyIMDUBISFCRFIHY-UHFFFAOYSA-N
MW499.36 g/mol
LogP4.13
Rot. Bonds4

About 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;5-bromo-2-sulfanylidene-1H-pyridine-3-carboxylic acid

5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;5-bromo-2-sulfanylidene-1H-pyridine-3-carboxylic acid (PubChem CID 145411171) has the molecular formula C19H20BrFN4O4S and a molecular weight of 499.36 g/mol. Its IUPAC name is 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;5-bromo-2-sulfanylidene-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;5-bromo-2-sulfanylidene-1H-pyridine-3-carboxylic acid
PubChem CID145411171
Molecular FormulaC19H20BrFN4O4S
Molecular Weight499.36 g/mol
Exact Mass498.04
IUPAC Name5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;5-bromo-2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESCc1ccc(F)c(C(C)C(N)c2n[nH]c(=O)o2)c1C.O=C(O)c1cc(Br)c[nH]c1=S
InChIInChI=1S/C13H16FN3O2.C6H4BrNO2S/c1-6-4-5-9(14)10(7(6)2)8(3)11(15)12-16-17-13(18)19-12;7-3-1-4(6(9)10)5(11)8-2-3/h4-5,8,11H,15H2,1-3H3,(H,17,18);1-2H,(H,8,11)(H,9,10)
InChIKeyIMDUBISFCRFIHY-UHFFFAOYSA-N
XLogP4.13
TPSA138.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;5-bromo-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;5-bromo-2-sulfanylidene-1H-pyridine-3-carboxylic acid (CID 145411171) is 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;5-bromo-2-sulfanylidene-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;5-bromo-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;5-bromo-2-sulfanylidene-1H-pyridine-3-carboxylic acid is Cc1ccc(F)c(C(C)C(N)c2n[nH]c(=O)o2)c1C.O=C(O)c1cc(Br)c[nH]c1=S.
What is the InChIKey of 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;5-bromo-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The InChIKey is IMDUBISFCRFIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2.C6H4BrNO2S/c1-6-4-5-9(14)10(7(6)2)8(3)11(15)12-16-17-13(18)19-12;7-3-1-4(6(9)10)5(11)8-2-3/h4-5,8,11H,15H2,1-3H3,(H,17,18);1-2H,(H,8,11)(H,9,10).
What are the key properties of 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;5-bromo-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;5-bromo-2-sulfanylidene-1H-pyridine-3-carboxylic acid has a molecular weight of 499.36 g/mol, XLogP of 4.13, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;5-bromo-2-sulfanylidene-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 145411171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).