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CAS 118969-27-0 4,5-DIHYDRO-2[6-AMINO-2-BENZTHIAZOLYL]-4-THIAZOLE CARBOXYLIC ACID molecular structure lightbox
CAS RN: 118969-27-0

4,5-DIHYDRO-2[6-AMINO-2-BENZTHIAZOLYL]-4-THIAZOLE CARBOXYLIC ACID

  • Product code: SSC-019181
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 118969-27-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

118969-27-0 / 2-(6-amino-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-(6-amino-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid | DTXSID60376319 | RefChem:252974

Standard CAS: 118969-27-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118969-27-0
Multi CAS
Yes
Molecular Formula
C11H9N3O2S2
Molecular Weight
279.300000
Exact Mass
279.013619
SMILES
C1C(N=C(S1)C2=NC3=C(S2)C=C(C=C3)N)C(=O)O
InChI
InChI=1S/C11H9N3O2S2/c12-5-1-2-6-8(3-5)18-10(13-6)9-14-7(4-17-9)11(15)16/h1-3,7H,4,12H2,(H,15,16)
InChIKey
HKSJKXOOBAVPKR-UHFFFAOYSA-N
Synonyms
2-(6-amino-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid DTXSID60376319 RefChem:252974 DTXCID20327347 6-Amino-6-deoxyluciferin

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
74.45
TPSA
88.57

LogP / Solubility

WLOGP
1.83
MLOGP
1.62
XLogP3
1.9
Consensus LogP
1.78
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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