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CAS 1208394-99-3 2-BenzothiazolaMine, 5-phenyl- molecular structure lightbox
CAS RN: 1208394-99-3

2-BenzothiazolaMine, 5-phenyl-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260219 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1208394-99-3
  • Purity/Analytical Methods: >99.0%
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1208394-99-3 / 5-phenyl-1,3-benzothiazol-2-amine

2-Benzothiazolamine, 5-phenyl- | 5-Phenylbenzo[d]thiazol-2-amine | 2-Benzothiazolamine,5-phenyl-

Standard CAS: 1208394-99-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1208394-99-3
Multi CAS
No
Molecular Formula
C13H10N2S
Molecular Weight
226.300000
Exact Mass
226.056470
SMILES
C1=CC=C(C=C1)C2=CC3=C(C=C2)SC(=N3)N
InChI
InChI=1S/C13H10N2S/c14-13-15-11-8-10(6-7-12(11)16-13)9-4-2-1-3-5-9/h1-8H,(H2,14,15)
InChIKey
XPAKYVNUINGBTH-UHFFFAOYSA-N
Synonyms
2-Benzothiazolamine, 5-phenyl- 5-Phenylbenzo[d]thiazol-2-amine 2-Benzothiazolamine,5-phenyl- 5-phenyl-1,3-benzothiazol-2-amine MFCD23102088

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.47
TPSA
38.91

LogP / Solubility

WLOGP
3.55
MLOGP
3.12
XLogP3
3.7
Consensus LogP
3.46
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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