ethyl-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

C21H22N5O2S+ — CID 135751759

About ethyl-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

ethyl-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (PubChem CID 135751759) has the molecular formula C21H22N5O2S+ and a molecular weight of 408.51 g/mol. Its IUPAC name is ethyl-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

Molecular Properties

• Compound Name: ethyl-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
• PubChem CID: 135751759
• Molecular Formula: C21H22N5O2S+
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.15
• IUPAC Name: ethyl-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
• SMILES: CC[NH+](Cc1nc2ccccc2c(=O)[nH]1)Cn1nc(-c2ccc(C)cc2)oc1=S
• InChI: InChI=1S/C21H21N5O2S/c1-3-25(12-18-22-17-7-5-4-6-16(17)19(27)23-18)13-26-21(29)28-20(24-26)15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3,(H,22,23,27)/p+1
• InChIKey: OKVPZMKURUBLEJ-UHFFFAOYSA-O
• XLogP: 2.48
• TPSA: 81.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

The IUPAC name of ethyl-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (CID 135751759) is ethyl-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

What is the SMILES notation for ethyl-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

The canonical SMILES for ethyl-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is CC[NH+](Cc1nc2ccccc2c(=O)[nH]1)Cn1nc(-c2ccc(C)cc2)oc1=S.

What is the InChIKey of ethyl-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

The InChIKey is OKVPZMKURUBLEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N5O2S/c1-3-25(12-18-22-17-7-5-4-6-16(17)19(27)23-18)13-26-21(29)28-20(24-26)15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3,(H,22,23,27)/p+1.

What are the key properties of ethyl-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

ethyl-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium has a molecular weight of 408.51 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is sourced from PubChem (CID 135751759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).