V016-9977 Screening compound: 2-({[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)-5-methoxy-1,3-benzothiazole

V016-9977 Screening compound: 2-({[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)-5-methoxy-1,3-benzothiazole
V016-9977 Screening compound: 2-({[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)-5-methoxy-1,3-benzothiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound V016-9977
2-({[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)-5-methoxy-1,3-benzothiazole

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

V016-9977

Molecular Formula

C20H18N2O3S3 (C20 H18 N2 O3 S3)

Compound Name

2-({[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)-5-methoxy-1,3-benzothiazole

IUPAC name

2-({[2-(34-dimethoxyphenyl)-13-thiazol-4-yl]methyl}sulfanyl)-5-methoxy-13-benzothiazole

SMILES

COc(cc1)cc2c1sc(SCc1csc(-c(cc3)cc(OC)c3OC)n1)n2

InChI

InChI=1S/C20H18N2O3S3/c1-23-14-5-7-18-15(9-14)22-20(28-18)27-11-13-10-26-19(21-13)12-4-6-16(24-2)17(8-12)25-3/h4-10H,11H2,1-3H3

InChI Key

XWFKEFSCYURJEA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19945300

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

430.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.663

Distribution Coefficient, logD

5.663

Water Solubility, LogSw

-5.58

Polar Surface Area

42.082

Acid Dissociation Constant (pKa)

27.81

Base Dissociation Constant (pKb)

1.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

V016-9977 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 V016-9977 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V016-9977?
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What is the minimum amount of V016-9977 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V016-9977
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V016-9977
  • 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 V016-9977 available by request