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CAS 19735-68-3 1-[4-(6-METHYL-BENZOTHIAZOL-2-YL)-PHENYL]-PYRROLE-2,5-DIONE molecular structure lightbox
CAS RN: 19735-68-3

1-[4-(6-METHYL-BENZOTHIAZOL-2-YL)-PHENYL]-PYRROLE-2,5-DIONE

  • Product code: SSC-093078
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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: 0.25g
  • 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 19735-68-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

19735-68-3 / 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrole-2,5-dione

Standard CAS: 19735-68-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19735-68-3
Multi CAS
No
Molecular Formula
C18H12N2O2S
Molecular Weight
320.400000
Exact Mass
320.061949
SMILES
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N4C(=O)C=CC4=O
InChI
InChI=1S/C18H12N2O2S/c1-11-2-7-14-15(10-11)23-18(19-14)12-3-5-13(6-4-12)20-16(21)8-9-17(20)22/h2-10H,1H3
InChIKey
CZQCIQYROQWOQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
91.43
TPSA
50.27

LogP / Solubility

WLOGP
3.7
MLOGP
3.27
XLogP3
3.5
Consensus LogP
3.49
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
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
No
Log Kp (skin permeation)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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