3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate

C25H18N4O5S — CID 53290181

IUPAC3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C25H18N4O5S/c1-33-18-13-11-17(12-14-18)29-22(24(32)34-27-29)21(30)15-35-25-26-20-10-6-5-9-19(20)23(31)28(25)16-7-3-2-4-8-16/h2-14H,15H2,1H3
InChIKeyIFNKBXUOOYMYIQ-UHFFFAOYSA-N
MW486.51 g/mol
LogP2.71
Rot. Bonds7

About 3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate

3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate (PubChem CID 53290181) has the molecular formula C25H18N4O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate
PubChem CID53290181
Molecular FormulaC25H18N4O5S
Molecular Weight486.51 g/mol
Exact Mass486.10
IUPAC Name3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C25H18N4O5S/c1-33-18-13-11-17(12-14-18)29-22(24(32)34-27-29)21(30)15-35-25-26-20-10-6-5-9-19(20)23(31)28(25)16-7-3-2-4-8-16/h2-14H,15H2,1H3
InChIKeyIFNKBXUOOYMYIQ-UHFFFAOYSA-N
XLogP2.71
TPSA114.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate (CID 53290181) is 3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate?
The InChIKey is IFNKBXUOOYMYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O5S/c1-33-18-13-11-17(12-14-18)29-22(24(32)34-27-29)21(30)15-35-25-26-20-10-6-5-9-19(20)23(31)28(25)16-7-3-2-4-8-16/h2-14H,15H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate?
3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate has a molecular weight of 486.51 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).