3-(4-methoxyphenyl)-4-(thiomorpholine-4-carbonyl)oxadiazol-3-ium-5-olate

C14H15N3O4S — CID 53290459

IUPAC3-(4-methoxyphenyl)-4-(thiomorpholine-4-carbonyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)N2CCSCC2)cc1
InChIInChI=1S/C14H15N3O4S/c1-20-11-4-2-10(3-5-11)17-12(14(19)21-15-17)13(18)16-6-8-22-9-7-16/h2-5H,6-9H2,1H3
InChIKeyJKOYFBNJXZZUAA-UHFFFAOYSA-N
MW321.36 g/mol
LogP0.22
Rot. Bonds3

About 3-(4-methoxyphenyl)-4-(thiomorpholine-4-carbonyl)oxadiazol-3-ium-5-olate

3-(4-methoxyphenyl)-4-(thiomorpholine-4-carbonyl)oxadiazol-3-ium-5-olate (PubChem CID 53290459) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-(thiomorpholine-4-carbonyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-(thiomorpholine-4-carbonyl)oxadiazol-3-ium-5-olate
PubChem CID53290459
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name3-(4-methoxyphenyl)-4-(thiomorpholine-4-carbonyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)N2CCSCC2)cc1
InChIInChI=1S/C14H15N3O4S/c1-20-11-4-2-10(3-5-11)17-12(14(19)21-15-17)13(18)16-6-8-22-9-7-16/h2-5H,6-9H2,1H3
InChIKeyJKOYFBNJXZZUAA-UHFFFAOYSA-N
XLogP0.22
TPSA82.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-(thiomorpholine-4-carbonyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 3-(4-methoxyphenyl)-4-(thiomorpholine-4-carbonyl)oxadiazol-3-ium-5-olate (CID 53290459) is 3-(4-methoxyphenyl)-4-(thiomorpholine-4-carbonyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-(thiomorpholine-4-carbonyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-(4-methoxyphenyl)-4-(thiomorpholine-4-carbonyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2C(=O)N2CCSCC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-(thiomorpholine-4-carbonyl)oxadiazol-3-ium-5-olate?
The InChIKey is JKOYFBNJXZZUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-20-11-4-2-10(3-5-11)17-12(14(19)21-15-17)13(18)16-6-8-22-9-7-16/h2-5H,6-9H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-4-(thiomorpholine-4-carbonyl)oxadiazol-3-ium-5-olate?
3-(4-methoxyphenyl)-4-(thiomorpholine-4-carbonyl)oxadiazol-3-ium-5-olate has a molecular weight of 321.36 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-(thiomorpholine-4-carbonyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).