1-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-2-ol

C17H11N3OS — CID 779454

IUPAC1-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-2-ol
SMILESOc1ccc2ccccc2c1/C=N/c1cccc2nsnc12
InChIInChI=1S/C17H11N3OS/c21-16-9-8-11-4-1-2-5-12(11)13(16)10-18-14-6-3-7-15-17(14)20-22-19-15/h1-10,21H/b18-10+
InChIKeyOZEIWQDOZYBVKI-VCHYOVAHSA-N
MW305.36 g/mol
LogP4.30
Rot. Bonds2

About 1-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-2-ol

1-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-2-ol (PubChem CID 779454) has the molecular formula C17H11N3OS and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-2-ol.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-2-ol
PubChem CID779454
Molecular FormulaC17H11N3OS
Molecular Weight305.36 g/mol
Exact Mass305.06
IUPAC Name1-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-2-ol
SMILESOc1ccc2ccccc2c1/C=N/c1cccc2nsnc12
InChIInChI=1S/C17H11N3OS/c21-16-9-8-11-4-1-2-5-12(11)13(16)10-18-14-6-3-7-15-17(14)20-22-19-15/h1-10,21H/b18-10+
InChIKeyOZEIWQDOZYBVKI-VCHYOVAHSA-N
XLogP4.30
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-2-ol?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-2-ol (CID 779454) is 1-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-2-ol.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-2-ol?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-2-ol is Oc1ccc2ccccc2c1/C=N/c1cccc2nsnc12.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-2-ol?
The InChIKey is OZEIWQDOZYBVKI-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H11N3OS/c21-16-9-8-11-4-1-2-5-12(11)13(16)10-18-14-6-3-7-15-17(14)20-22-19-15/h1-10,21H/b18-10+.
What are the key properties of 1-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-2-ol?
1-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-2-ol has a molecular weight of 305.36 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-2-ol is sourced from PubChem (CID 779454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).