4100-1551 Screening compound: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide

4100-1551 Screening compound: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide
4100-1551 Screening compound: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4100-1551
(2E)-3-(2H-1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide

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

4100-1551

Molecular Formula

C13H9N3O5S (C13 H9 N3 O5 S)

Compound Name

(2E)-3-(2H-1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide

IUPAC name

(2E)-3-(2H-13-benzodioxol-5-yl)-N-(5-nitro-13-thiazol-2-yl)prop-2-enamide

SMILES

[O-][N+](c1cnc(NC(/C=C/c(cc2)cc3c2OCO3)=O)s1)=O

InChI

InChI=1S/C13H9N3O5S/c17-11(15-13-14-6-12(22-13)16(18)19)4-2-8-1-3-9-10(5-8)21-7-20-9/h1-6H,7H2,(H,14,15,17)

InChI Key

XCXMRHVPNYVEBL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02861470

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

319.3

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.693

Distribution Coefficient, logD

2.837

Water Solubility, LogSw

-3.94

Polar Surface Area

84.533

Acid Dissociation Constant (pKa)

6.61

Base Dissociation Constant (pKb)

-4.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.70

4100-1551 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4100-1551 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4100-1551?
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What is the minimum amount of 4100-1551 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4100-1551
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4100-1551
  • 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 4100-1551 available by request