C451-0187 Screening compound: (2E)-2-[(2,4-dichlorophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-2H,3H,7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C451-0187 Screening compound: (2E)-2-[(2,4-dichlorophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-2H,3H,7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
C451-0187 Screening compound: (2E)-2-[(2,4-dichlorophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-2H,3H,7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C451-0187
(2E)-2-[(2,4-dichlorophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-2H,3H,7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C451-0187

Molecular Formula

C22H17Cl2N3O3S (C22 H17 Cl2 N3 O3 S)

Compound Name

(2E)-2-[(2,4-dichlorophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-2H,3H,7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

IUPAC name

(2E)-2-[(24-dichlorophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-2H3H7H-[13]thiazolo[32-b][124]triazine-37-dione

SMILES

CCCOc1ccc(CC2=NN(C(/C(/S3)=C\c(ccc(Cl)c4)c4Cl)=O)C3=NC2=O)cc1

InChI

InChI=1S/C22H17Cl2N3O3S/c1-2-9-30-16-7-3-13(4-8-16)10-18-20(28)25-22-27(26-18)21(29)19(31-22)11-14-5-6-15(23)12-17(14)24/h3-8,11-12H,2,9-10H2,1H3

InChI Key

LJDBWEMGICDWLZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06290929

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.37

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.515

Distribution Coefficient, logD

5.515

Water Solubility, LogSw

-5.93

Polar Surface Area

57.970

Acid Dissociation Constant (pKa)

21.46

Base Dissociation Constant (pKb)

-0.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

C451-0187 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C451-0187 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C451-0187?
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What is the minimum amount of C451-0187 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C451-0187
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C451-0187
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C451-0187 available by request