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CAS 1820683-35-9 1820683-35-9 molecular structure lightbox
CAS RN: 1820683-35-9

1820683-35-9

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Batchno.20250808 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1820683-35-9
  • Purity/Analytical Methods: >99.0%
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1820683-35-9 / 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid

Standard CAS: 1820683-35-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1820683-35-9
Multi CAS
No
Molecular Formula
C13H18N2O4S
Molecular Weight
298.360000
Exact Mass
298.098728
SMILES
CC(C)(C)OC(=O)NC1=NC2=C(S1)CC(CC2)C(=O)O
InChI
InChI=1S/C13H18N2O4S/c1-13(2,3)19-12(18)15-11-14-8-5-4-7(10(16)17)6-9(8)20-11/h7H,4-6H2,1-3H3,(H,16,17)(H,14,15,18)
InChIKey
GVHQFEJYCMAKHM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
75.12
TPSA
88.52

LogP / Solubility

WLOGP
2.68
MLOGP
2.37
XLogP3
2.1
Consensus LogP
2.38
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly 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)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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