2-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenol

C16H15N3O4S — CID 135752336

IUPAC2-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)c1O
InChIInChI=1S/C16H15N3O4S/c1-19(17-10-11-6-5-8-13(23-2)15(11)20)16-12-7-3-4-9-14(12)24(21,22)18-16/h3-10,20H,1-2H3/b17-10+
InChIKeyFMBUOOXHFJIJBX-LICLKQGHSA-N
MW345.38 g/mol
LogP1.82
Rot. Bonds3

About 2-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenol

2-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenol (PubChem CID 135752336) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenol
PubChem CID135752336
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name2-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)c1O
InChIInChI=1S/C16H15N3O4S/c1-19(17-10-11-6-5-8-13(23-2)15(11)20)16-12-7-3-4-9-14(12)24(21,22)18-16/h3-10,20H,1-2H3/b17-10+
InChIKeyFMBUOOXHFJIJBX-LICLKQGHSA-N
XLogP1.82
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenol?
The IUPAC name of 2-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenol (CID 135752336) is 2-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenol is COc1cccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)c1O.
What is the InChIKey of 2-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenol?
The InChIKey is FMBUOOXHFJIJBX-LICLKQGHSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-19(17-10-11-6-5-8-13(23-2)15(11)20)16-12-7-3-4-9-14(12)24(21,22)18-16/h3-10,20H,1-2H3/b17-10+.
What are the key properties of 2-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenol?
2-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenol has a molecular weight of 345.38 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenol is sourced from PubChem (CID 135752336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).