5629-1197 Screening compound: 2,6-dimethyl-4-{[(2Z)-6-methyl-3,7-dioxo-2H,3H,7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene]methyl}phenyl acetate

5629-1197 Screening compound: 2,6-dimethyl-4-{[(2Z)-6-methyl-3,7-dioxo-2H,3H,7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene]methyl}phenyl acetate
5629-1197 Screening compound: 2,6-dimethyl-4-{[(2Z)-6-methyl-3,7-dioxo-2H,3H,7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene]methyl}phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5629-1197
2,6-dimethyl-4-{[(2Z)-6-methyl-3,7-dioxo-2H,3H,7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene]methyl}phenyl acetate

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

5629-1197

Molecular Formula

C17H15N3O4S (C17 H15 N3 O4 S)

Compound Name

2,6-dimethyl-4-{[(2Z)-6-methyl-3,7-dioxo-2H,3H,7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene]methyl}phenyl acetate

IUPAC name

26-dimethyl-4-{[(2Z)-6-methyl-37-dioxo-2H3H7H-[13]thiazolo[32-b][124]triazin-2-ylidene]methyl}phenyl acetate

SMILES

CC(Oc1c(C)cc(/C=C(/C(N2N=C3C)=O)\SC2=NC3=O)cc1C)=O

InChI

InChI=1S/C17H15N3O4S/c1-8-5-12(6-9(2)14(8)24-11(4)21)7-13-16(23)20-17(25-13)18-15(22)10(3)19-20/h5-7H,1-4H3

InChI Key

KNVAQFZKWVPNQU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03533635

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.39

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.270

Distribution Coefficient, logD

2.270

Water Solubility, LogSw

-2.47

Polar Surface Area

71.017

Acid Dissociation Constant (pKa)

22.67

Base Dissociation Constant (pKb)

-0.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

5629-1197 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 5629-1197 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5629-1197?
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What is the minimum amount of 5629-1197 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5629-1197
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5629-1197
  • 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 5629-1197 available by request