4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-2-ethoxyphenol

C17H17N3O4S — CID 135642975

IUPAC4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-2-ethoxyphenol
SMILESCCOc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)ccc1O
InChIInChI=1S/C17H17N3O4S/c1-3-24-15-10-12(8-9-14(15)21)11-18-20(2)17-13-6-4-5-7-16(13)25(22,23)19-17/h4-11,21H,3H2,1-2H3/b18-11+
InChIKeyMYAXFGHIHTWOJS-WOJGMQOQSA-N
MW359.41 g/mol
LogP2.21
Rot. Bonds4

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

4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-2-ethoxyphenol (PubChem CID 135642975) 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)-methylhydrazinylidene]methyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-2-ethoxyphenol
PubChem CID135642975
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-2-ethoxyphenol
SMILESCCOc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)ccc1O
InChIInChI=1S/C17H17N3O4S/c1-3-24-15-10-12(8-9-14(15)21)11-18-20(2)17-13-6-4-5-7-16(13)25(22,23)19-17/h4-11,21H,3H2,1-2H3/b18-11+
InChIKeyMYAXFGHIHTWOJS-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)-ethylhydrazinylidene]methyl]-2-methoxyphenol
CID 137211792
N-methyl-1,1-dioxo-N-(pyridin-2-ylmethylideneamino)-1,2-benzothiazol-3-amine
CID 5237949
N-methyl-1,1-dioxo-N-(pyridin-4-ylmethylideneamino)-1,2-benzothiazol-3-amine
CID 742063
N-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 6187283
3-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-3-N-methyl-1,1-dioxo-1,2-benzothiazole-3,5-diamine
CID 135352623
2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol
CID 137211770
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-ethoxy-4-[(Z)-hydroxyiminomethyl]phenol
CID 135832909
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 136700627
5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 136693073
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 135738480
N,N'-bis[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]butanediamide
CID 135884833

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-2-ethoxyphenol?
The IUPAC name of 4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-2-ethoxyphenol (CID 135642975) is 4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-2-ethoxyphenol?
The canonical SMILES for 4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-2-ethoxyphenol is CCOc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)ccc1O.
What is the InChIKey of 4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-2-ethoxyphenol?
The InChIKey is MYAXFGHIHTWOJS-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-3-24-15-10-12(8-9-14(15)21)11-18-20(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)-methylhydrazinylidene]methyl]-2-ethoxyphenol?
4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-2-ethoxyphenol 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)-methylhydrazinylidene]methyl]-2-ethoxyphenol is sourced from PubChem (CID 135642975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).