3853-0076 Screening compound: 2-{[(2Z)-5-methoxy-3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

3853-0076 Screening compound: 2-{[(2Z)-5-methoxy-3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium
3853-0076 Screening compound: 2-{[(2Z)-5-methoxy-3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 3853-0076
2-{[(2Z)-5-methoxy-3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

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

3853-0076

Molecular Formula

C20H20N2O4S3 (C20 H20 N2 O4 S3)

Compound Name

2-{[(2Z)-5-methoxy-3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

IUPAC name

2-{[(2Z)-5-methoxy-3-methyl-23-dihydro-13-benzothiazol-2-ylidene]methyl}-3-(3-sulfonatopropyl)-13-benzothiazol-3-ium

SMILES

CN1c(cc(cc2)OC)c2S/C1=C\c1[n+](CCCS([O-])(=O)=O)c(cccc2)c2s1

InChI

InChI=1S/C20H20N2O4S3/c1-21-16-12-14(26-2)8-9-18(16)27-19(21)13-20-22(10-5-11-29(23,24)25)15-6-3-4-7-17(15)28-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3

InChI Key

AOVOENZIRZQLEG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01151418

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.59

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.278

Distribution Coefficient, logD

3.278

Water Solubility, LogSw

-3.65

Polar Surface Area

53.040

Acid Dissociation Constant (pKa)

20.86

Base Dissociation Constant (pKb)

-1.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

3853-0076 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Akt-Targeted Library (14764 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3853-0076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3853-0076?
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What is the minimum amount of 3853-0076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3853-0076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3853-0076
  • 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 3853-0076 available by request