3699-1054 Screening compound: 3-[(4-{[(5E)-1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid

3699-1054 Screening compound: 3-[(4-{[(5E)-1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid
3699-1054 Screening compound: 3-[(4-{[(5E)-1-(4-ethylphenyl)-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 3699-1054
3-[(4-{[(5E)-1-(4-ethylphenyl)-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

3699-1054

Molecular Formula

C28H24N2O6S (C28 H24 N2 O6 S)

Compound Name

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

IUPAC name

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

SMILES

CCc(cc1)ccc1N(C(/C(/C(N1)=O)=C/c(cc2)cc(OC)c2OCc2cc(C(O)=O)ccc2)=O)C1=S

InChI

InChI=1S/C28H24N2O6S/c1-3-17-7-10-21(11-8-17)30-26(32)22(25(31)29-28(30)37)14-18-9-12-23(24(15-18)35-2)36-16-19-5-4-6-20(13-19)27(33)34/h4-15H,3,16H2,1-2H3,(H,33,34)(H,29,31,37)

InChI Key

NSXCZPBVUNHXKX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02624432

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

516.57

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.775

Distribution Coefficient, logD

1.877

Water Solubility, LogSw

-4.58

Polar Surface Area

83.581

Acid Dissociation Constant (pKa)

4.50

Base Dissociation Constant (pKb)

-8.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

References: we are preparing a list of scientific research reports with 3699-1054 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3699-1054?
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What is the minimum amount of 3699-1054 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3699-1054
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3699-1054
  • 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 3699-1054 available by request