8602-0290 Screening compound: methyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanamido)propanoate

8602-0290 Screening compound: methyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanamido)propanoate
8602-0290 Screening compound: methyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanamido)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8602-0290
methyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanamido)propanoate

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

8602-0290

Molecular Formula

C18H22F3N3O4S (C18 H22 F3 N3 O4 S)

Compound Name

methyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanamido)propanoate

IUPAC name

methyl 2-[(6-ethoxy-13-benzothiazol-2-yl)amino]-333-trifluoro-2-(3-methylbutanamido)propanoate

SMILES

CCOc(cc1)cc2c1nc(NC(C(F)(F)F)(C(OC)=O)NC(CC(C)C)=O)s2

InChI

InChI=1S/C18H22F3N3O4S/c1-5-28-11-6-7-12-13(9-11)29-16(22-12)24-17(15(26)27-4,18(19,20)21)23-14(25)8-10(2)3/h6-7,9-10H,5,8H2,1-4H3,(H,22,24)(H,23,25)/t17-/m1/s1

InChI Key

NDTWSNGUYGCVNQ-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD03067312

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.737

Distribution Coefficient, logD

4.274

Water Solubility, LogSw

-4.51

Polar Surface Area

71.644

Acid Dissociation Constant (pKa)

7.12

Base Dissociation Constant (pKb)

4.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

8602-0290 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8602-0290 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8602-0290?
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What is the minimum amount of 8602-0290 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8602-0290
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8602-0290
  • 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 8602-0290 available by request