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CAS 1024058-35-2 OTAVA-BB 1368280 molecular structure lightbox
CAS RN: 1024058-35-2

OTAVA-BB 1368280

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Batchno.20250211 100mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1024058-35-2
  • Purity/Analytical Methods: >99.0%
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1024058-35-2 / 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid

4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid | 4,5,6,7-Tetrahydrobenzo[d]thiazole-2-carboxylic acid | MFCD03426896

Standard CAS: 1024058-35-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1024058-35-2
Multi CAS
Yes
Molecular Formula
C8H9NO2S
Molecular Weight
183.230000
Exact Mass
183.035400
SMILES
C1CCC2=C(C1)N=C(S2)C(=O)O
InChI
InChI=1S/C8H9NO2S/c10-8(11)7-9-5-3-1-2-4-6(5)12-7/h1-4H2,(H,10,11)
InChIKey
URJVHPYSDFTUKA-UHFFFAOYSA-N
Synonyms
4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid 4,5,6,7-Tetrahydrobenzo[d]thiazole-2-carboxylic acid MFCD03426896 SCHEMBL15653322 OTAVA-BB 1368280

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.72
TPSA
50.19

LogP / Solubility

WLOGP
1.72
MLOGP
1.51
XLogP3
1.9
Consensus LogP
1.71
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
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)
-2.62

Drug-likeness / Medicinal Chemistry

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

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