A0062672 Screening compound: 4-amino-3-(2,6-dimethylphenyl)-N-(4-nitrophenyl)-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxamide

A0062672 Screening compound: 4-amino-3-(2,6-dimethylphenyl)-N-(4-nitrophenyl)-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxamide
A0062672 Screening compound: 4-amino-3-(2,6-dimethylphenyl)-N-(4-nitrophenyl)-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0062672
4-amino-3-(2,6-dimethylphenyl)-N-(4-nitrophenyl)-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxamide

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

A0062672

Molecular Formula

C18H16N4O3S2 (C18 H16 N4 O3 S2)

Compound Name

4-amino-3-(2,6-dimethylphenyl)-N-(4-nitrophenyl)-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxamide

IUPAC name

4-amino-3-(26-dimethylphenyl)-N-(4-nitrophenyl)-2-sulfanylidene-23-dihydro-13-thiazole-5-carboxamide

SMILES

Cc1cccc(C)c1N(C(N)=C(C(Nc(cc1)ccc1[N+]([O-])=O)=O)S1)C1=S

InChI

InChI=1S/C18H16N4O3S2/c1-10-4-3-5-11(2)14(10)21-16(19)15(27-18(21)26)17(23)20-12-6-8-13(9-7-12)22(24)25/h3-9H,19H2,1-2H3,(H,20,23)

InChI Key

XANNAJHYXLGJRE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111444

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.893

Distribution Coefficient, logD

3.893

Water Solubility, LogSw

-4.26

Polar Surface Area

78.986

Acid Dissociation Constant (pKa)

11.22

Base Dissociation Constant (pKb)

0.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

A0062672 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with A0062672 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0062672?
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What is the minimum amount of A0062672 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062672
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062672
  • 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 A0062672 available by request