2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol

C19H21N3O6S — CID 137211770

IUPAC2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol
SMILESCOCCN(/N=C/c1ccc(O)c(OC)c1)C1=NS(=O)(=O)c2ccc(OC)cc21
InChIInChI=1S/C19H21N3O6S/c1-26-9-8-22(20-12-13-4-6-16(23)17(10-13)28-3)19-15-11-14(27-2)5-7-18(15)29(24,25)21-19/h4-7,10-12,23H,8-9H2,1-3H3/b20-12+
InChIKeyZEQRNBUOUBZFNR-UDWIEESQSA-N
MW419.46 g/mol
LogP1.84
Rot. Bonds7

About 2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol

2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol (PubChem CID 137211770) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol
PubChem CID137211770
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol
SMILESCOCCN(/N=C/c1ccc(O)c(OC)c1)C1=NS(=O)(=O)c2ccc(OC)cc21
InChIInChI=1S/C19H21N3O6S/c1-26-9-8-22(20-12-13-4-6-16(23)17(10-13)28-3)19-15-11-14(27-2)5-7-18(15)29(24,25)21-19/h4-7,10-12,23H,8-9H2,1-3H3/b20-12+
InChIKeyZEQRNBUOUBZFNR-UDWIEESQSA-N
XLogP1.84
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-ethylhydrazinylidene]methyl]-2-methoxyphenol
CID 137211792
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
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
4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-2-ethoxyphenol
CID 135642975
N-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine
CID 4022350
3-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-3-N-methyl-1,1-dioxo-1,2-benzothiazole-3,5-diamine
CID 135352623
4-[(E)-[[1-(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2-methoxyethyl]hydrazinylidene]methyl]-2-methoxyphenol
CID 137211789
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]ethyl benzoate
CID 3686778
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol
CID 177250862
5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 136693073
4-[[benzyl(phenyl)hydrazinylidene]methyl]-2-methoxyphenol
CID 4245483
2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
CID 6006075

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol?
The IUPAC name of 2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol (CID 137211770) is 2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol is COCCN(/N=C/c1ccc(O)c(OC)c1)C1=NS(=O)(=O)c2ccc(OC)cc21.
What is the InChIKey of 2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol?
The InChIKey is ZEQRNBUOUBZFNR-UDWIEESQSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-26-9-8-22(20-12-13-4-6-16(23)17(10-13)28-3)19-15-11-14(27-2)5-7-18(15)29(24,25)21-19/h4-7,10-12,23H,8-9H2,1-3H3/b20-12+.
What are the key properties of 2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol?
2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol has a molecular weight of 419.46 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 137211770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).