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CAS 328559-44-0 4-Methoxybenzaldehyde (1,1-dioxido-1,2-benzisothiazol-3-yl)(2-hydroxyethyl)hydrazone molecular structure lightbox
CAS RN: 328559-44-0

4-Methoxybenzaldehyde (1,1-dioxido-1,2-benzisothiazol-3-yl)(2-hydroxyethyl)hydrazone

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  • Product code: starshine_CAS328559-44-0
  • Purity/Analytical Methods: >99.0%
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328559-44-0 / 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]ethanol

Standard CAS: 328559-44-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
328559-44-0
Multi CAS
Yes
Molecular Formula
C17H17N3O4S
Molecular Weight
359.400000
Exact Mass
359.093977
InChI
InChI=1S/C17H17N3O4S/c1-24-14-8-6-13(7-9-14)12-18-20(10-11-21)17-15-4-2-3-5-16(15)25(22,23)19-17/h2-9,12,21H,10-11H2,1H3/b18-12+
InChIKey
UQNNQLUCNZGMNE-LDADJPATSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
94.54
TPSA
91.56

LogP / Solubility

WLOGP
1.47
MLOGP
1.31
XLogP3
1.6
Consensus LogP
1.46
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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