3102-0020 Screening compound: N-[2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide

3102-0020 Screening compound: N-[2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide
3102-0020 Screening compound: N-[2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3102-0020
N-[2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide

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

3102-0020

Molecular Formula

C27H23FN4O4S2 (C27 H23 FN4 O4 S2)

Compound Name

N-[2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide

IUPAC name

N-[2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-13-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide

SMILES

O=C(CSc1nc(ccc(NC(c(cccc2)c2C(N2CCOCC2)=O)=O)c2)c2s1)Nc(cc1)ccc1F

InChI

InChI=1S/C27H23FN4O4S2/c28-17-5-7-18(8-6-17)29-24(33)16-37-27-31-22-10-9-19(15-23(22)38-27)30-25(34)20-3-1-2-4-21(20)26(35)32-11-13-36-14-12-32/h1-10,15H,11-14,16H2,(H,29,33)(H,30,34)

InChI Key

IFKPDPDWTOJUOJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02071613

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

550.63

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.940

Distribution Coefficient, logD

3.940

Water Solubility, LogSw

-4.01

Polar Surface Area

79.846

Acid Dissociation Constant (pKa)

10.74

Base Dissociation Constant (pKb)

0.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.50

3102-0020 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

MCL1 Targeted Library (12200 compounds)

PI3K-Targeted Library (17255 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3102-0020 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3102-0020?
Check Price and Availability of 3102-0020, 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 3102-0020 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3102-0020
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3102-0020
  • 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 3102-0020 available by request