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CAS 10513-26-5 2-BroMo-5,5-diMethyl-5,6-dihydrobenzo[d]thiazol-7(4H)-one molecular structure lightbox
CAS RN: 10513-26-5

2-BroMo-5,5-diMethyl-5,6-dihydrobenzo[d]thiazol-7(4H)-one

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250607 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS10513-26-5
  • Purity/Analytical Methods: >99.0%
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10513-26-5 / 2-bromo-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

DTXSID20735509 | 2-bromo-5,5-dimethyl-5,6-dihydro-1,3-benzothiazol-7(4h)-one | RefChem:257272

Standard CAS: 10513-26-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
10513-26-5
Multi CAS
No
Molecular Formula
C9H10BrNOS
Molecular Weight
260.150000
Exact Mass
258.966650
SMILES
CC1(CC2=C(C(=O)C1)SC(=N2)Br)C
InChI
InChI=1S/C9H10BrNOS/c1-9(2)3-5-7(6(12)4-9)13-8(10)11-5/h3-4H2,1-2H3
InChIKey
YWEYODFGGPSBMP-UHFFFAOYSA-N
Synonyms
DTXSID20735509 2-bromo-5,5-dimethyl-5,6-dihydro-1,3-benzothiazol-7(4h)-one RefChem:257272 DTXCID10686253 2-Bromo-5,5-dimethyl-5,6-dihydrobenzo[d]thiazol-7(4H)-one

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.56
H-bond acceptors
3
Molar refractivity
56.25
TPSA
29.96

LogP / Solubility

WLOGP
3.06
MLOGP
2.7
XLogP3
3.3
Consensus LogP
3.02
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

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

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