2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-ethoxyphenol

C15H13N3O2S — CID 2853143

IUPAC2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-ethoxyphenol
SMILESCCOc1cccc(/C=N/c2cccc3nsnc23)c1O
InChIInChI=1S/C15H13N3O2S/c1-2-20-13-8-3-5-10(15(13)19)9-16-11-6-4-7-12-14(11)18-21-17-12/h3-9,19H,2H2,1H3/b16-9+
InChIKeyCFGCTCACYAHZFM-CXUHLZMHSA-N
MW299.36 g/mol
LogP3.55
Rot. Bonds4

About 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-ethoxyphenol

2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-ethoxyphenol (PubChem CID 2853143) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-ethoxyphenol.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-ethoxyphenol
PubChem CID2853143
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-ethoxyphenol
SMILESCCOc1cccc(/C=N/c2cccc3nsnc23)c1O
InChIInChI=1S/C15H13N3O2S/c1-2-20-13-8-3-5-10(15(13)19)9-16-11-6-4-7-12-14(11)18-21-17-12/h3-9,19H,2H2,1H3/b16-9+
InChIKeyCFGCTCACYAHZFM-CXUHLZMHSA-N
XLogP3.55
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-ethoxyphenol?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-ethoxyphenol (CID 2853143) is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-ethoxyphenol.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-ethoxyphenol?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-ethoxyphenol is CCOc1cccc(/C=N/c2cccc3nsnc23)c1O.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-ethoxyphenol?
The InChIKey is CFGCTCACYAHZFM-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-2-20-13-8-3-5-10(15(13)19)9-16-11-6-4-7-12-14(11)18-21-17-12/h3-9,19H,2H2,1H3/b16-9+.
What are the key properties of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-ethoxyphenol?
2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-ethoxyphenol has a molecular weight of 299.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-ethoxyphenol is sourced from PubChem (CID 2853143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).