4356-0602 Screening compound: 3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 4-methylbenzoate

4356-0602 Screening compound: 3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 4-methylbenzoate
4356-0602 Screening compound: 3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 4-methylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4356-0602
3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 4-methylbenzoate

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

4356-0602

Molecular Formula

C27H18F3NO4S (C27 H18 F3 NO4 S)

Compound Name

3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 4-methylbenzoate

IUPAC name

3-(13-benzothiazol-2-yl)-6-ethyl-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 4-methylbenzoate

SMILES

CCc(c(OC(c1ccc(C)cc1)=O)c1)cc2c1OC(C(F)(F)F)=C(c1nc(cccc3)c3s1)C2=O

InChI

InChI=1S/C27H18F3NO4S/c1-3-15-12-17-20(13-19(15)35-26(33)16-10-8-14(2)9-11-16)34-24(27(28,29)30)22(23(17)32)25-31-18-6-4-5-7-21(18)36-25/h4-13H,3H2,1-2H3

InChI Key

GOXUSQLYOPQODY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02167139

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

509.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.305

Distribution Coefficient, logD

7.305

Water Solubility, LogSw

-5.66

Polar Surface Area

50.463

Acid Dissociation Constant (pKa)

26.44

Base Dissociation Constant (pKb)

-6.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.80

4356-0602 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 4356-0602 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4356-0602?
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What is the minimum amount of 4356-0602 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4356-0602
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4356-0602
  • 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 4356-0602 available by request