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CAS 1211531-11-1 2-BROMO-4H-PYRROLO[3,4-D]THIAZOL-6(5H)-ONE molecular structure lightbox
CAS RN: 1211531-11-1

2-BROMO-4H-PYRROLO[3,4-D]THIAZOL-6(5H)-ONE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260206 1mg / 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1211531-11-1
  • Purity/Analytical Methods: >99.0%
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1211531-11-1 / 2-bromo-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one

2-Bromo-4H-pyrrolo[3,4-d]thiazol-6(5H)-one | 2-bromo-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one | MFCD14706759

Standard CAS: 1211531-11-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211531-11-1
Multi CAS
No
Molecular Formula
C5H3BrN2OS
Molecular Weight
219.060000
Exact Mass
217.914950
SMILES
C1C2=C(C(=O)N1)SC(=N2)Br
InChI
InChI=1S/C5H3BrN2OS/c6-5-8-2-1-7-4(9)3(2)10-5/h1H2,(H,7,9)
InChIKey
LMKPCUIQKOPGQL-UHFFFAOYSA-N
Synonyms
2-Bromo-4H-pyrrolo[3,4-d]thiazol-6(5H)-one 2-bromo-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one MFCD14706759 C5H3BrN2OS 2-bromo-4H,5H,6H-pyrrolo[3,4-d][1,3]thiazol-6-one

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.98
TPSA
41.99

LogP / Solubility

WLOGP
1.15
MLOGP
1.01
XLogP3
1.2
Consensus LogP
1.12
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately 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)
-3.24

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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