1331-0111 Screening compound: (5E)-3-[(1,3-benzothiazol-2-yl)amino]-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

1331-0111 Screening compound: (5E)-3-[(1,3-benzothiazol-2-yl)amino]-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
1331-0111 Screening compound: (5E)-3-[(1,3-benzothiazol-2-yl)amino]-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 1331-0111
(5E)-3-[(1,3-benzothiazol-2-yl)amino]-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

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

1331-0111

Molecular Formula

C17H11N3O2S3 (C17 H11 N3 O2 S3)

Compound Name

(5E)-3-[(1,3-benzothiazol-2-yl)amino]-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

IUPAC name

(5E)-3-[(13-benzothiazol-2-yl)amino]-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-13-thiazolidin-4-one

SMILES

Oc1c(/C=C(\C(N2Nc3nc(cccc4)c4s3)=O)/SC2=S)cccc1

InChI

InChI=1S/C17H11N3O2S3/c21-12-7-3-1-5-10(12)9-14-15(22)20(17(23)25-14)19-16-18-11-6-2-4-8-13(11)24-16/h1-9,21H,(H,18,19)

InChI Key

BBQFNYCCRYQDES-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01112524

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.687

Distribution Coefficient, logD

4.665

Water Solubility, LogSw

-4.22

Polar Surface Area

54.974

Acid Dissociation Constant (pKa)

8.70

Base Dissociation Constant (pKb)

1.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

1331-0111 in Drug Discovery

Included in Screening Libraries

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

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 1331-0111 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1331-0111?
Check Price and Availability of 1331-0111, 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 1331-0111 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1331-0111
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1331-0111
  • 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 1331-0111 available by request