3231-0193 Screening compound: N-(1,3-benzothiazol-2-yl)-2-{[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridin-2-yl]sulfanyl}acetamide

3231-0193 Screening compound: N-(1,3-benzothiazol-2-yl)-2-{[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridin-2-yl]sulfanyl}acetamide
3231-0193 Screening compound: N-(1,3-benzothiazol-2-yl)-2-{[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridin-2-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3231-0193
N-(1,3-benzothiazol-2-yl)-2-{[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridin-2-yl]sulfanyl}acetamide

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

3231-0193

Molecular Formula

C30H24N4O4S2 (C30 H24 N4 O4 S2)

Compound Name

N-(1,3-benzothiazol-2-yl)-2-{[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridin-2-yl]sulfanyl}acetamide

IUPAC name

N-(13-benzothiazol-2-yl)-2-{[3-cyano-6-phenyl-4-(345-trimethoxyphenyl)pyridin-2-yl]sulfanyl}acetamide

SMILES

COc1cc(-c(cc(-c2ccccc2)nc2SCC(Nc3nc(cccc4)c4s3)=O)c2C#N)cc(OC)c1OC

InChI

InChI=1S/C30H24N4O4S2/c1-36-24-13-19(14-25(37-2)28(24)38-3)20-15-23(18-9-5-4-6-10-18)32-29(21(20)16-31)39-17-27(35)34-30-33-22-11-7-8-12-26(22)40-30/h4-15H,17H2,1-3H3,(H,33,34,35)

InChI Key

ZIIDPEAYJVJAAJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111911

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

568.68

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.870

Distribution Coefficient, logD

6.870

Water Solubility, LogSw

-5.76

Polar Surface Area

81.116

Acid Dissociation Constant (pKa)

11.35

Base Dissociation Constant (pKb)

2.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.30

3231-0193 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 3231-0193 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3231-0193?
Check Price and Availability of 3231-0193, 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 3231-0193 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3231-0193
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3231-0193
  • 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 3231-0193 available by request