6186-1814 Screening compound: methyl 2-[(5Z)-2-(3-nitrobenzamido)-4-oxo-4,5-dihydro-1,3-thiazol-5-ylidene]acetate

6186-1814 Screening compound: methyl 2-[(5Z)-2-(3-nitrobenzamido)-4-oxo-4,5-dihydro-1,3-thiazol-5-ylidene]acetate
6186-1814 Screening compound: methyl 2-[(5Z)-2-(3-nitrobenzamido)-4-oxo-4,5-dihydro-1,3-thiazol-5-ylidene]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6186-1814
methyl 2-[(5Z)-2-(3-nitrobenzamido)-4-oxo-4,5-dihydro-1,3-thiazol-5-ylidene]acetate

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

6186-1814

Molecular Formula

C13H9N3O6S (C13 H9 N3 O6 S)

Compound Name

methyl 2-[(5Z)-2-(3-nitrobenzamido)-4-oxo-4,5-dihydro-1,3-thiazol-5-ylidene]acetate

IUPAC name

methyl 2-[(5Z)-2-(3-nitrobenzamido)-4-oxo-45-dihydro-13-thiazol-5-ylidene]acetate

SMILES

COC(/C=C1\SC(NC(c2cc([N+]([O-])=O)ccc2)=O)=NC1=O)=O

InChI

InChI=1S/C13H9N3O6S/c1-22-10(17)6-9-12(19)15-13(23-9)14-11(18)7-3-2-4-8(5-7)16(20)21/h2-6H,1H3,(H,14,15,18,19)

InChI Key

NWSBWWBPJWQURI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02140344

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

335.3

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.144

Distribution Coefficient, logD

-2.025

Water Solubility, LogSw

-2.41

Polar Surface Area

100.035

Acid Dissociation Constant (pKa)

4.23

Base Dissociation Constant (pKb)

-2.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.70

6186-1814 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 6186-1814 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6186-1814?
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What is the minimum amount of 6186-1814 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6186-1814
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6186-1814
  • 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 6186-1814 available by request