3339-4526 Screening compound: 3-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-(pyrrolidine-1-sulfonyl)benzoyl]thiourea

3339-4526 Screening compound: 3-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-(pyrrolidine-1-sulfonyl)benzoyl]thiourea
3339-4526 Screening compound: 3-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-(pyrrolidine-1-sulfonyl)benzoyl]thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 3339-4526
3-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-(pyrrolidine-1-sulfonyl)benzoyl]thiourea

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

3339-4526

Molecular Formula

C19H17FN4O3S3 (C19 H17 FN4 O3 S3)

Compound Name

3-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-(pyrrolidine-1-sulfonyl)benzoyl]thiourea

IUPAC name

3-(6-fluoro-13-benzothiazol-2-yl)-1-[4-(pyrrolidine-1-sulfonyl)benzoyl]thiourea

SMILES

O=C(c(cc1)ccc1S(N1CCCC1)(=O)=O)NC(Nc1nc(ccc(F)c2)c2s1)=S

InChI

InChI=1S/C19H17FN4O3S3/c20-13-5-8-15-16(11-13)29-19(21-15)23-18(28)22-17(25)12-3-6-14(7-4-12)30(26,27)24-9-1-2-10-24/h3-8,11H,1-2,9-10H2,(H2,21,22,23,25,28)

InChI Key

FUIMTKYMIDJMGC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03015740

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.57

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.081

Distribution Coefficient, logD

4.079

Water Solubility, LogSw

-4.24

Polar Surface Area

75.078

Acid Dissociation Constant (pKa)

9.76

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

3339-4526 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3339-4526 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3339-4526?
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What is the minimum amount of 3339-4526 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3339-4526
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3339-4526
  • 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 3339-4526 available by request