4-[(E)-[[1-(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2-methoxyethyl]hydrazinylidene]methyl]-2-methoxyphenol

C20H23N3O7S — CID 137211789

IUPAC4-[(E)-[[1-(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2-methoxyethyl]hydrazinylidene]methyl]-2-methoxyphenol
SMILESCOCC(N/N=C/c1ccc(O)c(OC)c1)C1=NS(=O)(=O)c2c(OC)cc(OC)cc21
InChIInChI=1S/C20H23N3O7S/c1-27-11-15(22-21-10-12-5-6-16(24)17(7-12)29-3)19-14-8-13(28-2)9-18(30-4)20(14)31(25,26)23-19/h5-10,15,22,24H,11H2,1-4H3/b21-10+
InChIKeyPVKYWNACWPVTIQ-UFFVCSGVSA-N
MW449.49 g/mol
LogP1.55
Rot. Bonds9

About 4-[(E)-[[1-(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2-methoxyethyl]hydrazinylidene]methyl]-2-methoxyphenol

4-[(E)-[[1-(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2-methoxyethyl]hydrazinylidene]methyl]-2-methoxyphenol (PubChem CID 137211789) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is 4-[(E)-[[1-(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2-methoxyethyl]hydrazinylidene]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-[[1-(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2-methoxyethyl]hydrazinylidene]methyl]-2-methoxyphenol
PubChem CID137211789
Molecular FormulaC20H23N3O7S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name4-[(E)-[[1-(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2-methoxyethyl]hydrazinylidene]methyl]-2-methoxyphenol
SMILESCOCC(N/N=C/c1ccc(O)c(OC)c1)C1=NS(=O)(=O)c2c(OC)cc(OC)cc21
InChIInChI=1S/C20H23N3O7S/c1-27-11-15(22-21-10-12-5-6-16(24)17(7-12)29-3)19-14-8-13(28-2)9-18(30-4)20(14)31(25,26)23-19/h5-10,15,22,24H,11H2,1-4H3/b21-10+
InChIKeyPVKYWNACWPVTIQ-UFFVCSGVSA-N
XLogP1.55
TPSA128.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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
2-methoxy-4-[(E)-[[1-(5-methyl-1,1-dioxo-1,2-benzothiazol-3-yl)-2-morpholin-4-ylethyl]hydrazinylidene]methyl]phenol
CID 137211798
2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol
CID 137211770
1,3-bis[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135458974
(2R)-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 137172631
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135491260
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 136503640
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methoxybenzenesulfonamide
CID 135795952
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135716571
2-(2,6-dibromo-4-methoxyphenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135717336
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(E)-[4-[4-[4-[(E)-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]methylideneamino]urea
CID 177462924

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[1-(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2-methoxyethyl]hydrazinylidene]methyl]-2-methoxyphenol?
The IUPAC name of 4-[(E)-[[1-(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2-methoxyethyl]hydrazinylidene]methyl]-2-methoxyphenol (CID 137211789) is 4-[(E)-[[1-(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2-methoxyethyl]hydrazinylidene]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(E)-[[1-(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2-methoxyethyl]hydrazinylidene]methyl]-2-methoxyphenol?
The canonical SMILES for 4-[(E)-[[1-(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2-methoxyethyl]hydrazinylidene]methyl]-2-methoxyphenol is COCC(N/N=C/c1ccc(O)c(OC)c1)C1=NS(=O)(=O)c2c(OC)cc(OC)cc21.
What is the InChIKey of 4-[(E)-[[1-(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2-methoxyethyl]hydrazinylidene]methyl]-2-methoxyphenol?
The InChIKey is PVKYWNACWPVTIQ-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H23N3O7S/c1-27-11-15(22-21-10-12-5-6-16(24)17(7-12)29-3)19-14-8-13(28-2)9-18(30-4)20(14)31(25,26)23-19/h5-10,15,22,24H,11H2,1-4H3/b21-10+.
What are the key properties of 4-[(E)-[[1-(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2-methoxyethyl]hydrazinylidene]methyl]-2-methoxyphenol?
4-[(E)-[[1-(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2-methoxyethyl]hydrazinylidene]methyl]-2-methoxyphenol has a molecular weight of 449.49 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[1-(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2-methoxyethyl]hydrazinylidene]methyl]-2-methoxyphenol is sourced from PubChem (CID 137211789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).