5679-0042 Screening compound: N-(4-acetylphenyl)-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide

5679-0042 Screening compound: N-(4-acetylphenyl)-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide
5679-0042 Screening compound: N-(4-acetylphenyl)-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5679-0042
N-(4-acetylphenyl)-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide

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

5679-0042

Molecular Formula

C19H15F3N2O3S (C19 H15 F3 N2 O3 S)

Compound Name

N-(4-acetylphenyl)-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide

IUPAC name

N-(4-acetylphenyl)-2-[3-oxo-6-(trifluoromethyl)-34-dihydro-2H-14-benzothiazin-2-yl]acetamide

SMILES

CC(c(cc1)ccc1NC(CC1Sc(ccc(C(F)(F)F)c2)c2NC1=O)=O)=O

InChI

InChI=1S/C19H15F3N2O3S/c1-10(25)11-2-5-13(6-3-11)23-17(26)9-16-18(27)24-14-8-12(19(20,21)22)4-7-15(14)28-16/h2-8,16H,9H2,1H3,(H,23,26)(H,24,27)/t16-/m0/s1

InChI Key

YWPOMNDSPOKBEM-INIZCTEOSA-N

MDL Number (MFCD)

MFCD03622569

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.528

Distribution Coefficient, logD

3.527

Water Solubility, LogSw

-3.84

Polar Surface Area

61.821

Acid Dissociation Constant (pKa)

9.82

Base Dissociation Constant (pKb)

-1.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.10

5679-0042 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5679-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5679-0042?
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What is the minimum amount of 5679-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5679-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5679-0042
  • 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 5679-0042 available by request