C679-0535 Screening compound: (2E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-ethoxy-4-({2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methoxy)phenyl]prop-2-enamide

C679-0535 Screening compound: (2E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-ethoxy-4-({2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methoxy)phenyl]prop-2-enamide
C679-0535 Screening compound: (2E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-ethoxy-4-({2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methoxy)phenyl]prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C679-0535
(2E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-ethoxy-4-({2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methoxy)phenyl]prop-2-enamide

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

C679-0535

Molecular Formula

C26H20N6O4S2 (C26 H20 N6 O4 S2)

Compound Name

(2E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-ethoxy-4-({2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methoxy)phenyl]prop-2-enamide

IUPAC name

(2E)-N-(13-benzothiazol-2-yl)-2-cyano-3-[3-ethoxy-4-({2-methyl-5-oxo-5H-[134]thiadiazolo[32-a]pyrimidin-7-yl}methoxy)phenyl]prop-2-enamide

SMILES

CCOc(cc(/C=C(/C(Nc1nc(cccc2)c2s1)=O)\C#N)cc1)c1OCC(N=C1SC(C)=NN11)=CC1=O

InChI

InChI=1S/C26H20N6O4S2/c1-3-35-21-11-16(10-17(13-27)24(34)30-25-29-19-6-4-5-7-22(19)38-25)8-9-20(21)36-14-18-12-23(33)32-26(28-18)37-15(2)31-32/h4-12H,3,14H2,1-2H3,(H,29,30,34)

InChI Key

XWSTULABYHXQCE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14781184

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

544.61

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.367

Distribution Coefficient, logD

4.332

Water Solubility, LogSw

-4.36

Polar Surface Area

102.149

Acid Dissociation Constant (pKa)

8.55

Base Dissociation Constant (pKb)

5.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

C679-0535 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

Lipid Metabolism Library (9174 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cardiovascular
  • Metabolic
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with C679-0535 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C679-0535?
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What is the minimum amount of C679-0535 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C679-0535
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C679-0535
  • 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 C679-0535 available by request