1118-0004 Screening compound: 3-(2-methylthieno[3,2-e][1,3]benzothiazol-1-ium-1-yl)-1-propanesulfonate

1118-0004 Screening compound: 3-(2-methylthieno[3,2-e][1,3]benzothiazol-1-ium-1-yl)-1-propanesulfonate
1118-0004 Screening compound: 3-(2-methylthieno[3,2-e][1,3]benzothiazol-1-ium-1-yl)-1-propanesulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1118-0004
3-(2-methylthieno[3,2-e][1,3]benzothiazol-1-ium-1-yl)-1-propanesulfonate

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

1118-0004

Molecular Formula

C13H13NO3S3 (C13 H13 NO3 S3)

Compound Name

3-(2-methylthieno[3,2-e][1,3]benzothiazol-1-ium-1-yl)-1-propanesulfonate

IUPAC name

4-methyl-3-(3-sulfonatopropyl)-510-dithia-3-azatricyclo[7.3.0.0^{26}]dodeca-1(9)2(6)3711-pentaen-3-ium

SMILES

Cc1[n+](CCCS([O-])(=O)=O)c(c2c(cc3)scc2)c3s1

InChI

InChI=1S/C13H13NO3S3/c1-9-14(6-2-8-20(15,16)17)13-10-5-7-18-11(10)3-4-12(13)19-9/h3-5,7H,2,6,8H2,1H3

InChI Key

KCQGNKZNFMTJEQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00473557

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.604

Distribution Coefficient, logD

1.604

Water Solubility, LogSw

-2.11

Polar Surface Area

45.330

Acid Dissociation Constant (pKa)

20.86

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

1118-0004 in Drug Discovery

Included in Screening Libraries

NOTUM (Wnt signaling) Library (3881 compounds)

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 1118-0004 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1118-0004?
Check Price and Availability of 1118-0004, 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 1118-0004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1118-0004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1118-0004
  • 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 1118-0004 available by request