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

C22H26N4O5S — CID 137211798

IUPAC2-methoxy-4-[(E)-[[1-(5-methyl-1,1-dioxo-1,2-benzothiazol-3-yl)-2-morpholin-4-ylethyl]hydrazinylidene]methyl]phenol
SMILESCOc1cc(/C=N/NC(CN2CCOCC2)C2=NS(=O)(=O)c3ccc(C)cc32)ccc1O
InChIInChI=1S/C22H26N4O5S/c1-15-3-6-21-17(11-15)22(25-32(21,28)29)18(14-26-7-9-31-10-8-26)24-23-13-16-4-5-19(27)20(12-16)30-2/h3-6,11-13,18,24,27H,7-10,14H2,1-2H3/b23-13+
InChIKeyAFZMDAYLYZBWMM-YDZHTSKRSA-N
MW458.54 g/mol
LogP1.53
Rot. Bonds7

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

2-methoxy-4-[(E)-[[1-(5-methyl-1,1-dioxo-1,2-benzothiazol-3-yl)-2-morpholin-4-ylethyl]hydrazinylidene]methyl]phenol (PubChem CID 137211798) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-methoxy-4-[(E)-[[1-(5-methyl-1,1-dioxo-1,2-benzothiazol-3-yl)-2-morpholin-4-ylethyl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[(E)-[[1-(5-methyl-1,1-dioxo-1,2-benzothiazol-3-yl)-2-morpholin-4-ylethyl]hydrazinylidene]methyl]phenol
PubChem CID137211798
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name2-methoxy-4-[(E)-[[1-(5-methyl-1,1-dioxo-1,2-benzothiazol-3-yl)-2-morpholin-4-ylethyl]hydrazinylidene]methyl]phenol
SMILESCOc1cc(/C=N/NC(CN2CCOCC2)C2=NS(=O)(=O)c3ccc(C)cc32)ccc1O
InChIInChI=1S/C22H26N4O5S/c1-15-3-6-21-17(11-15)22(25-32(21,28)29)18(14-26-7-9-31-10-8-26)24-23-13-16-4-5-19(27)20(12-16)30-2/h3-6,11-13,18,24,27H,7-10,14H2,1-2H3/b23-13+
InChIKeyAFZMDAYLYZBWMM-YDZHTSKRSA-N
XLogP1.53
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.53
H-Bond Donors ≤ 52
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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Launch Full Analysis

Related Compounds

N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 135956316
4-[(E)-[[1-(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2-methoxyethyl]hydrazinylidene]methyl]-2-methoxyphenol
CID 137211789
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(5-morpholin-4-yltetrazol-2-yl)propanamide
CID 137304084
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)acetamide
CID 137168706
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
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137172339
2-(3,5-dimethylpyrazol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136663517
1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 832833
2-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 156588206

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(E)-[[1-(5-methyl-1,1-dioxo-1,2-benzothiazol-3-yl)-2-morpholin-4-ylethyl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2-methoxy-4-[(E)-[[1-(5-methyl-1,1-dioxo-1,2-benzothiazol-3-yl)-2-morpholin-4-ylethyl]hydrazinylidene]methyl]phenol (CID 137211798) is 2-methoxy-4-[(E)-[[1-(5-methyl-1,1-dioxo-1,2-benzothiazol-3-yl)-2-morpholin-4-ylethyl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-methoxy-4-[(E)-[[1-(5-methyl-1,1-dioxo-1,2-benzothiazol-3-yl)-2-morpholin-4-ylethyl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-methoxy-4-[(E)-[[1-(5-methyl-1,1-dioxo-1,2-benzothiazol-3-yl)-2-morpholin-4-ylethyl]hydrazinylidene]methyl]phenol is COc1cc(/C=N/NC(CN2CCOCC2)C2=NS(=O)(=O)c3ccc(C)cc32)ccc1O.
What is the InChIKey of 2-methoxy-4-[(E)-[[1-(5-methyl-1,1-dioxo-1,2-benzothiazol-3-yl)-2-morpholin-4-ylethyl]hydrazinylidene]methyl]phenol?
The InChIKey is AFZMDAYLYZBWMM-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-15-3-6-21-17(11-15)22(25-32(21,28)29)18(14-26-7-9-31-10-8-26)24-23-13-16-4-5-19(27)20(12-16)30-2/h3-6,11-13,18,24,27H,7-10,14H2,1-2H3/b23-13+.
What are the key properties of 2-methoxy-4-[(E)-[[1-(5-methyl-1,1-dioxo-1,2-benzothiazol-3-yl)-2-morpholin-4-ylethyl]hydrazinylidene]methyl]phenol?
2-methoxy-4-[(E)-[[1-(5-methyl-1,1-dioxo-1,2-benzothiazol-3-yl)-2-morpholin-4-ylethyl]hydrazinylidene]methyl]phenol has a molecular weight of 458.54 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(E)-[[1-(5-methyl-1,1-dioxo-1,2-benzothiazol-3-yl)-2-morpholin-4-ylethyl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 137211798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).