3699-1288 Screening compound: 3-[(4-{[(5E)-1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid

3699-1288 Screening compound: 3-[(4-{[(5E)-1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid
3699-1288 Screening compound: 3-[(4-{[(5E)-1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3699-1288
3-[(4-{[(5E)-1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid

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

3699-1288

Molecular Formula

C26H19BrN2O6S (C26 H19 BrN2 O6 S)

Compound Name

3-[(4-{[(5E)-1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid

IUPAC name

3-[(4-{[(5E)-1-(3-bromophenyl)-46-dioxo-2-sulfanylidene-13-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid

SMILES

COc(cc(/C=C(\C(NC(N1c2cccc(Br)c2)=S)=O)/C1=O)cc1)c1OCc1cc(C(O)=O)ccc1

InChI

InChI=1S/C26H19BrN2O6S/c1-34-22-12-15(8-9-21(22)35-14-16-4-2-5-17(10-16)25(32)33)11-20-23(30)28-26(36)29(24(20)31)19-7-3-6-18(27)13-19/h2-13H,14H2,1H3,(H,32,33)(H,28,30,36)

InChI Key

STHXXHHMALVKOC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02624448

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

567.42

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.638

Distribution Coefficient, logD

1.740

Water Solubility, LogSw

-4.63

Polar Surface Area

83.581

Acid Dissociation Constant (pKa)

4.50

Base Dissociation Constant (pKb)

-9.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.70

3699-1288 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 3699-1288 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3699-1288?
Check Price and Availability of 3699-1288, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3699-1288 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3699-1288
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3699-1288
  • 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 3699-1288 available by request