6187-1949 Screening compound: 2-bromo-6-methoxy-4-{[(5Z)-2-(2-methoxyphenyl)-6-oxo-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-5-ylidene]methyl}phenyl acetate

6187-1949 Screening compound: 2-bromo-6-methoxy-4-{[(5Z)-2-(2-methoxyphenyl)-6-oxo-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-5-ylidene]methyl}phenyl acetate
6187-1949 Screening compound: 2-bromo-6-methoxy-4-{[(5Z)-2-(2-methoxyphenyl)-6-oxo-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-5-ylidene]methyl}phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6187-1949
2-bromo-6-methoxy-4-{[(5Z)-2-(2-methoxyphenyl)-6-oxo-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-5-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

6187-1949

Molecular Formula

C21H16BrN3O5S (C21 H16 BrN3 O5 S)

Compound Name

2-bromo-6-methoxy-4-{[(5Z)-2-(2-methoxyphenyl)-6-oxo-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-5-ylidene]methyl}phenyl acetate

IUPAC name

2-bromo-6-methoxy-4-{[(5Z)-2-(2-methoxyphenyl)-6-oxo-5H6H-[124]triazolo[32-b][13]thiazol-5-ylidene]methyl}phenyl acetate

SMILES

CC(Oc(c(OC)cc(/C=C1\Sc2nc(-c(cccc3)c3OC)nn2C1=O)c1)c1Br)=O

InChI

InChI=1S/C21H16BrN3O5S/c1-11(26)30-18-14(22)8-12(9-16(18)29-3)10-17-20(27)25-21(31-17)23-19(24-25)13-6-4-5-7-15(13)28-2/h4-10H,1-3H3

InChI Key

IGNHBXWWLAVAKO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04015793

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

502.35

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.837

Distribution Coefficient, logD

3.837

Water Solubility, LogSw

-4.17

Polar Surface Area

73.381

Acid Dissociation Constant (pKa)

22.43

Base Dissociation Constant (pKb)

-3.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

6187-1949 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 6187-1949 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6187-1949?
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What is the minimum amount of 6187-1949 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6187-1949
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6187-1949
  • 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 6187-1949 available by request