2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide

C18H16BrN3O2S — CID 10454686

IUPAC2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide
SMILESCOc1ccc(-c2cnc(-c3cc[n+](CCN=C=S)cc3)o2)cc1.[Br-]
InChIInChI=1S/C18H16N3O2S.BrH/c1-22-16-4-2-14(3-5-16)17-12-20-18(23-17)15-6-9-21(10-7-15)11-8-19-13-24;/h2-7,9-10,12H,8,11H2,1H3;1H/q+1;/p-1
InChIKeySKICOJPEBUOGMX-UHFFFAOYSA-M
MW418.32 g/mol
LogP0.41
Rot. Bonds6

About 2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide

2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide (PubChem CID 10454686) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is 2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide.

Molecular Properties

Compound Name2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide
PubChem CID10454686
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC Name2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide
SMILESCOc1ccc(-c2cnc(-c3cc[n+](CCN=C=S)cc3)o2)cc1.[Br-]
InChIInChI=1S/C18H16N3O2S.BrH/c1-22-16-4-2-14(3-5-16)17-12-20-18(23-17)15-6-9-21(10-7-15)11-8-19-13-24;/h2-7,9-10,12H,8,11H2,1H3;1H/q+1;/p-1
InChIKeySKICOJPEBUOGMX-UHFFFAOYSA-M
XLogP0.41
TPSA51.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide?
The IUPAC name of 2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide (CID 10454686) is 2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide.
What is the SMILES notation for 2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide?
The canonical SMILES for 2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide is COc1ccc(-c2cnc(-c3cc[n+](CCN=C=S)cc3)o2)cc1.[Br-].
What is the InChIKey of 2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide?
The InChIKey is SKICOJPEBUOGMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16N3O2S.BrH/c1-22-16-4-2-14(3-5-16)17-12-20-18(23-17)15-6-9-21(10-7-15)11-8-19-13-24;/h2-7,9-10,12H,8,11H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide?
2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide has a molecular weight of 418.32 g/mol, XLogP of 0.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide is sourced from PubChem (CID 10454686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).