8013-7704 Screening compound: ethyl 2-{[1-(acetylamino)-2,2,2-trifluoro-1-(methoxycarbonyl)ethyl]amino}-1,3-benzothiazole-6-carboxylate

8013-7704 Screening compound: ethyl 2-{[1-(acetylamino)-2,2,2-trifluoro-1-(methoxycarbonyl)ethyl]amino}-1,3-benzothiazole-6-carboxylate
8013-7704 Screening compound: ethyl 2-{[1-(acetylamino)-2,2,2-trifluoro-1-(methoxycarbonyl)ethyl]amino}-1,3-benzothiazole-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-7704
ethyl 2-{[1-(acetylamino)-2,2,2-trifluoro-1-(methoxycarbonyl)ethyl]amino}-1,3-benzothiazole-6-carboxylate

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

8013-7704

Molecular Formula

C16H16F3N3O5S (C16 H16 F3 N3 O5 S)

Compound Name

ethyl 2-{[1-(acetylamino)-2,2,2-trifluoro-1-(methoxycarbonyl)ethyl]amino}-1,3-benzothiazole-6-carboxylate

IUPAC name

ethyl 2-[(2-acetamido-111-trifluoro-3-methoxy-3-oxopropan-2-yl)amino]-13-benzothiazole-6-carboxylate

SMILES

CCOC(c(cc1)cc2c1nc(NC(C(F)(F)F)(C(OC)=O)NC(C)=O)s2)=O

InChI

InChI=1S/C16H16F3N3O5S/c1-4-27-12(24)9-5-6-10-11(7-9)28-14(20-10)22-15(13(25)26-3,16(17,18)19)21-8(2)23/h5-7H,4H2,1-3H3,(H,20,22)(H,21,23)/t15-/m1/s1

InChI Key

OZAYYZSYGMTCBX-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD03067331

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.38

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.467

Distribution Coefficient, logD

3.311

Water Solubility, LogSw

-3.73

Polar Surface Area

85.386

Acid Dissociation Constant (pKa)

7.76

Base Dissociation Constant (pKb)

0.12

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

References: we are preparing a list of scientific research reports with 8013-7704 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-7704?
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What is the minimum amount of 8013-7704 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-7704
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-7704
  • 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 8013-7704 available by request