8012-6031 Screening compound: (2E)-2-{[4-(chlorodifluoromethoxy)phenyl]imino}-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

8012-6031 Screening compound: (2E)-2-{[4-(chlorodifluoromethoxy)phenyl]imino}-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
8012-6031 Screening compound: (2E)-2-{[4-(chlorodifluoromethoxy)phenyl]imino}-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-6031
(2E)-2-{[4-(chlorodifluoromethoxy)phenyl]imino}-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-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

8012-6031

Molecular Formula

C20H17ClF2IN3O3S (C20 H17 ClF2 IN3 O3 S)

Compound Name

(2E)-2-{[4-(chlorodifluoromethoxy)phenyl]imino}-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

IUPAC name

(2E)-2-{[4-(chlorodifluoromethoxy)phenyl]imino}-3-ethyl-N-(4-iodophenyl)-4-oxo-13-thiazinane-6-carboxamide

SMILES

CCN(C(CC(C(Nc(cc1)ccc1I)=O)S1)=O)/C1=N\c(cc1)ccc1OC(F)(F)Cl

InChI

InChI=1S/C20H17ClF2IN3O3S/c1-2-27-17(28)11-16(18(29)25-13-5-3-12(24)4-6-13)31-19(27)26-14-7-9-15(10-8-14)30-20(21,22)23/h3-10,16H,2,11H2,1H3,(H,25,29)/t16-/m0/s1

InChI Key

NGXDLYKCNMZHES-INIZCTEOSA-N

MDL Number (MFCD)

MFCD03034199

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

579.79

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.614

Distribution Coefficient, logD

5.613

Water Solubility, LogSw

-5.80

Polar Surface Area

54.632

Acid Dissociation Constant (pKa)

10.70

Base Dissociation Constant (pKb)

4.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

8012-6031 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 8012-6031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-6031?
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What is the minimum amount of 8012-6031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-6031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-6031
  • 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 8012-6031 available by request