5965-0043 Screening compound: (6E)-6-[(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-5-imino-3-methyl-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

5965-0043 Screening compound: (6E)-6-[(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-5-imino-3-methyl-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
5965-0043 Screening compound: (6E)-6-[(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-5-imino-3-methyl-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5965-0043
(6E)-6-[(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-5-imino-3-methyl-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

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

5965-0043

Molecular Formula

C21H20N4OS (C21 H20 N4 OS)

Compound Name

(6E)-6-[(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-5-imino-3-methyl-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

IUPAC name

(6E)-6-[(1-benzyl-25-dimethyl-1H-pyrrol-3-yl)methylidene]-5-imino-3-methyl-5H6H7H-[13]thiazolo[32-a]pyrimidin-7-one

SMILES

Cc1cc(/C=C(\C(N(C(C)=CS2)C2=N2)=N)/C2=O)c(C)n1Cc1ccccc1

InChI

InChI=1S/C21H20N4OS/c1-13-9-17(15(3)24(13)11-16-7-5-4-6-8-16)10-18-19(22)25-14(2)12-27-21(25)23-20(18)26/h4-10,12,22H,11H2,1-3H3

InChI Key

WGMTWAXGNPWAAP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05028777

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

376.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.802

Distribution Coefficient, logD

2.798

Water Solubility, LogSw

-3.29

Polar Surface Area

44.256

Acid Dissociation Constant (pKa)

27.25

Base Dissociation Constant (pKb)

5.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

5965-0043 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 5965-0043 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5965-0043?
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What is the minimum amount of 5965-0043 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5965-0043
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5965-0043
  • 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 5965-0043 available by request