3-(4-methoxyphenyl)-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate

C15H12N4O4S — CID 53290123

IUPAC3-(4-methoxyphenyl)-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)CSc2ncccn2)cc1
InChIInChI=1S/C15H12N4O4S/c1-22-11-5-3-10(4-6-11)19-13(14(21)23-18-19)12(20)9-24-15-16-7-2-8-17-15/h2-8H,9H2,1H3
InChIKeyKYZSSWWFXIYQBL-UHFFFAOYSA-N
MW344.35 g/mol
LogP0.80
Rot. Bonds6

About 3-(4-methoxyphenyl)-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate

3-(4-methoxyphenyl)-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate (PubChem CID 53290123) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate
PubChem CID53290123
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC Name3-(4-methoxyphenyl)-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)CSc2ncccn2)cc1
InChIInChI=1S/C15H12N4O4S/c1-22-11-5-3-10(4-6-11)19-13(14(21)23-18-19)12(20)9-24-15-16-7-2-8-17-15/h2-8H,9H2,1H3
InChIKeyKYZSSWWFXIYQBL-UHFFFAOYSA-N
XLogP0.80
TPSA105.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate
CID 53277466
4-[2-[[4-amino-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 16658861
4-[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290263
3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate
CID 53291024
4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290235
4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290245
4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289973
4-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293465
3-(4-methoxyphenyl)-4-[[methyl-(2-methylbenzoyl)amino]methyl]oxadiazol-3-ium-5-olate
CID 53289941
4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289881
4-(3-methoxyphenyl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 134840441
4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3-phenyloxadiazol-3-ium-5-olate
CID 10315989

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 3-(4-methoxyphenyl)-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate (CID 53290123) is 3-(4-methoxyphenyl)-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-(4-methoxyphenyl)-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2C(=O)CSc2ncccn2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate?
The InChIKey is KYZSSWWFXIYQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S/c1-22-11-5-3-10(4-6-11)19-13(14(21)23-18-19)12(20)9-24-15-16-7-2-8-17-15/h2-8H,9H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate?
3-(4-methoxyphenyl)-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate has a molecular weight of 344.35 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).