5540-0039 Screening compound: 2,2,3,3-tetrafluoropropyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate

5540-0039 Screening compound: 2,2,3,3-tetrafluoropropyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate
5540-0039 Screening compound: 2,2,3,3-tetrafluoropropyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5540-0039
2,2,3,3-tetrafluoropropyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate

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

5540-0039

Molecular Formula

C18H20F4N2O4S (C18 H20 F4 N2 O4 S)

Compound Name

2,2,3,3-tetrafluoropropyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate

IUPAC name

2233-tetrafluoropropyl 4-[(6-methoxy-13-benzothiazol-2-yl)carbamoyl]-33-dimethylbutanoate

SMILES

CC(C)(CC(Nc1nc(ccc(OC)c2)c2s1)=O)CC(OCC(C(F)F)(F)F)=O

InChI

InChI=1S/C18H20F4N2O4S/c1-17(2,8-14(26)28-9-18(21,22)15(19)20)7-13(25)24-16-23-11-5-4-10(27-3)6-12(11)29-16/h4-6,15H,7-9H2,1-3H3,(H,23,24,25)

InChI Key

OXHAQRCLUQEFQB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14710639

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.074

Distribution Coefficient, logD

4.074

Water Solubility, LogSw

-4.37

Polar Surface Area

61.227

Acid Dissociation Constant (pKa)

11.05

Base Dissociation Constant (pKb)

1.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

5540-0039 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 5540-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5540-0039?
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What is the minimum amount of 5540-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5540-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5540-0039
  • 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 5540-0039 available by request