4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol

C17H17N3O4S — CID 137211792

IUPAC4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol
SMILESCCN(/N=C/c1ccc(O)c(OC)c1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H17N3O4S/c1-3-20(18-11-12-8-9-14(21)15(10-12)24-2)17-13-6-4-5-7-16(13)25(22,23)19-17/h4-11,21H,3H2,1-2H3/b18-11+
InChIKeyCSMJMWVTFLTXTR-WOJGMQOQSA-N
MW359.41 g/mol
LogP2.21
Rot. Bonds4

About 4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol

4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol (PubChem CID 137211792) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol
PubChem CID137211792
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol
SMILESCCN(/N=C/c1ccc(O)c(OC)c1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H17N3O4S/c1-3-20(18-11-12-8-9-14(21)15(10-12)24-2)17-13-6-4-5-7-16(13)25(22,23)19-17/h4-11,21H,3H2,1-2H3/b18-11+
InChIKeyCSMJMWVTFLTXTR-WOJGMQOQSA-N
XLogP2.21
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-2-ethoxyphenol
CID 135642975
3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol
CID 172952009
2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol
CID 137211770
5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 136693073
N-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine
CID 4022350
2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
CID 6006075
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]ethyl benzoate
CID 3686778
4-[[benzyl(phenyl)hydrazinylidene]methyl]-2-methoxyphenol
CID 4245483
[3-[[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-(2-methylpropyl)amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid
CID 142449028
methyl 3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-4-hydroxybenzoate
CID 3324886
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate
CID 94849333
3-chloro-5,7-dimethoxy-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-hydroxyethyl)hydrazinylidene]methyl]-2-methoxyphenol;4-[(E)-(2-hydroxyethylhydrazinylidene)methyl]-2-methoxyphenol;methane
CID 172922042

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol?
The IUPAC name of 4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol (CID 137211792) is 4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol?
The canonical SMILES for 4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol is CCN(/N=C/c1ccc(O)c(OC)c1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol?
The InChIKey is CSMJMWVTFLTXTR-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-3-20(18-11-12-8-9-14(21)15(10-12)24-2)17-13-6-4-5-7-16(13)25(22,23)19-17/h4-11,21H,3H2,1-2H3/b18-11+.
What are the key properties of 4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol?
4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol has a molecular weight of 359.41 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol is sourced from PubChem (CID 137211792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).