3-[[4-[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxybenzonitrile

C21H21N5O4S — CID 173490675

About 3-[[4-[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxybenzonitrile

3-[[4-[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxybenzonitrile (PubChem CID 173490675) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 3-[[4-[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxybenzonitrile.

Molecular Properties

• Compound Name: 3-[[4-[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxybenzonitrile
• PubChem CID: 173490675
• Molecular Formula: C21H21N5O4S
• Molecular Weight: 439.50 g/mol
• Exact Mass: 439.13
• IUPAC Name: 3-[[4-[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxybenzonitrile
• SMILES: CC(C)(C)C(/N=c1\[nH][s+]([O-])nc1Nc1cccc(C#N)c1O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N5O4S/c1-21(2,3)18(12-7-8-15-16(9-12)30-11-29-15)24-20-19(25-31(28)26-20)23-14-6-4-5-13(10-22)17(14)27/h4-9,18,27H,11H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: OMILQEUFVPYFML-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 138.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.50
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxybenzonitrile?

The IUPAC name of 3-[[4-[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxybenzonitrile (CID 173490675) is 3-[[4-[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxybenzonitrile.

What is the SMILES notation for 3-[[4-[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxybenzonitrile?

The canonical SMILES for 3-[[4-[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxybenzonitrile is CC(C)(C)C(/N=c1\[nH][s+]([O-])nc1Nc1cccc(C#N)c1O)c1ccc2c(c1)OCO2.

What is the InChIKey of 3-[[4-[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxybenzonitrile?

The InChIKey is OMILQEUFVPYFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-21(2,3)18(12-7-8-15-16(9-12)30-11-29-15)24-20-19(25-31(28)26-20)23-14-6-4-5-13(10-22)17(14)27/h4-9,18,27H,11H2,1-3H3,(H,23,25)(H,24,26).

What are the key properties of 3-[[4-[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxybenzonitrile?

3-[[4-[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxybenzonitrile has a molecular weight of 439.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxybenzonitrile is sourced from PubChem (CID 173490675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).