5176-4945 Screening compound: 2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-{2-[(trifluoromethyl)sulfanyl]phenyl}acetamide

5176-4945 Screening compound: 2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-{2-[(trifluoromethyl)sulfanyl]phenyl}acetamide
5176-4945 Screening compound: 2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-{2-[(trifluoromethyl)sulfanyl]phenyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5176-4945
2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-{2-[(trifluoromethyl)sulfanyl]phenyl}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

5176-4945

Molecular Formula

C18H12F6N2O2S2 (C18 H12 F6 N2 O2 S2)

Compound Name

2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-{2-[(trifluoromethyl)sulfanyl]phenyl}acetamide

IUPAC name

2-[3-oxo-6-(trifluoromethyl)-34-dihydro-2H-14-benzothiazin-2-yl]-N-{2-[(trifluoromethyl)sulfanyl]phenyl}acetamide

SMILES

O=C(CC1Sc(ccc(C(F)(F)F)c2)c2NC1=O)Nc(cccc1)c1SC(F)(F)F

InChI

InChI=1S/C18H12F6N2O2S2/c19-17(20,21)9-5-6-12-11(7-9)26-16(28)14(29-12)8-15(27)25-10-3-1-2-4-13(10)30-18(22,23)24/h1-7,14H,8H2,(H,25,27)(H,26,28)/t14-/m0/s1

InChI Key

PGGSCMRUHMZWGU-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD03622570

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.417

Distribution Coefficient, logD

5.408

Water Solubility, LogSw

-5.92

Polar Surface Area

47.296

Acid Dissociation Constant (pKa)

9.05

Base Dissociation Constant (pKb)

-0.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

References: we are preparing a list of scientific research reports with 5176-4945 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5176-4945?
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What is the minimum amount of 5176-4945 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5176-4945
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5176-4945
  • 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 5176-4945 available by request