5111-0010 Screening compound: 3-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6(7H)-one

5111-0010 Screening compound: 3-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6(7H)-one
5111-0010 Screening compound: 3-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6(7H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5111-0010
3-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6(7H)-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

5111-0010

Molecular Formula

C12H12ClN3OS (C12 H12 ClN3 OS)

Compound Name

3-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6(7H)-one

IUPAC name

3-(3-chloro-4-methylphenyl)-2H3H4H6H7H-[13]thiazolo[32-a][135]triazin-6-one

SMILES

Cc(ccc(N(CN12)CN=C1SCC2=O)c1)c1Cl

InChI

InChI=1S/C12H12ClN3OS/c1-8-2-3-9(4-10(8)13)15-6-14-12-16(7-15)11(17)5-18-12/h2-4H,5-7H2,1H3

InChI Key

CMUUQYVXLPTCDI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03448378

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

281.77

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.588

Distribution Coefficient, logD

2.905

Water Solubility, LogSw

-3.70

Polar Surface Area

30.055

Acid Dissociation Constant (pKa)

21.86

Base Dissociation Constant (pKb)

7.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.33

5111-0010 in Drug Discovery

Included in Screening Libraries

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

Fragments Library (11262 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments

References: we are preparing a list of scientific research reports with 5111-0010 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5111-0010?
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What is the minimum amount of 5111-0010 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5111-0010
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5111-0010
  • 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 5111-0010 available by request