2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methylphenol

C14H11N3OS — CID 793990

IUPAC2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methylphenol
SMILESCc1ccc(O)c(/C=N/c2cccc3nsnc23)c1
InChIInChI=1S/C14H11N3OS/c1-9-5-6-13(18)10(7-9)8-15-11-3-2-4-12-14(11)17-19-16-12/h2-8,18H,1H3/b15-8+
InChIKeyADSFQFAWQCBDLO-OVCLIPMQSA-N
MW269.33 g/mol
LogP3.46
Rot. Bonds2

About 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methylphenol

2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methylphenol (PubChem CID 793990) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methylphenol.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methylphenol
PubChem CID793990
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methylphenol
SMILESCc1ccc(O)c(/C=N/c2cccc3nsnc23)c1
InChIInChI=1S/C14H11N3OS/c1-9-5-6-13(18)10(7-9)8-15-11-3-2-4-12-14(11)17-19-16-12/h2-8,18H,1H3/b15-8+
InChIKeyADSFQFAWQCBDLO-OVCLIPMQSA-N
XLogP3.46
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-1,2,3-Benzotriazol-1-ylmethyl)-4-methylphenol
CID 3764715
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-1-naphthol
CID 794011
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-4-chlorophenol
CID 779833
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-4-bromophenol
CID 754338
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-5-methylphenol
CID 794146
1-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-2-naphthol
CID 779454
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenol
CID 794126
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-6-nitrophenol
CID 867524
6-(Salicylideneamino)-1H-benzotriazole
CID 548523
4-(2-Phenyl-2H-benzotriazol-5-yliminomethyl)phenol
CID 555179
6-[(3-Allylsalicylidene)amino]-1H-benzotriazole
CID 624125
1-{(E)-[(5-methyl-2,1,3-benzothiadiazol-4-yl)imino]methyl}naphthalen-2-ol
CID 4523561

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methylphenol?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methylphenol (CID 793990) is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methylphenol.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methylphenol?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methylphenol is Cc1ccc(O)c(/C=N/c2cccc3nsnc23)c1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methylphenol?
The InChIKey is ADSFQFAWQCBDLO-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H11N3OS/c1-9-5-6-13(18)10(7-9)8-15-11-3-2-4-12-14(11)17-19-16-12/h2-8,18H,1H3/b15-8+.
What are the key properties of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methylphenol?
2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methylphenol has a molecular weight of 269.33 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methylphenol is sourced from PubChem (CID 793990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).