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CAS 1043705-09-4 “2-[2-(4-Methyl-benzoyliMino)-benzothiazol-3-yl]-butyric acid” molecular structure lightbox
CAS RN: 1043705-09-4

“2-[2-(4-Methyl-benzoyliMino)-benzothiazol-3-yl]-butyric acid”

  • Product code: SSC-006138
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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 1043705-09-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1043705-09-4 / 2-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid

BC-K01 | 2-[2-(4-Methylbenzoylimino)benzothiazol-3-yl]butyric acid | benzothiazol-3-yl]-butyric acid

Standard CAS: 1043705-09-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1043705-09-4
Multi CAS
No
Molecular Formula
C19H18N2O3S
Molecular Weight
354.400000
Exact Mass
354.103814
SMILES
CCC(C(=O)O)N1C2=CC=CC=C2SC1=NC(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C19H18N2O3S/c1-3-14(18(23)24)21-15-6-4-5-7-16(15)25-19(21)20-17(22)13-10-8-12(2)9-11-13/h4-11,14H,3H2,1-2H3,(H,23,24)
InChIKey
MEOQAXDPNCPSFW-UHFFFAOYSA-N
Synonyms
BC-K01 2-[2-(4-Methylbenzoylimino)benzothiazol-3-yl]butyric acid benzothiazol-3-yl]-butyric acid 2-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid 2-[2-(4-Methyl-benzoyliMino)-

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
97.85
TPSA
71.66

LogP / Solubility

WLOGP
3.79
MLOGP
3.35
XLogP3
4.5
Consensus LogP
3.88
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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