5549-6014 Screening compound: (3E)-3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-oxoethylidene]-6-(ethanesulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-one

5549-6014 Screening compound: (3E)-3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-oxoethylidene]-6-(ethanesulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-one
5549-6014 Screening compound: (3E)-3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-oxoethylidene]-6-(ethanesulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5549-6014
(3E)-3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-oxoethylidene]-6-(ethanesulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-one

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

5549-6014

Molecular Formula

C17H16N2O6S (C17 H16 N2 O6 S)

Compound Name

(3E)-3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-oxoethylidene]-6-(ethanesulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-one

IUPAC name

(3E)-3-[2-(24-dimethyl-13-oxazol-5-yl)-2-oxoethylidene]-6-(ethanesulfonyl)-34-dihydro-2H-14-benzoxazin-2-one

SMILES

CCS(c(cc1)cc(N/C2=C/C(c3c(C)nc(C)o3)=O)c1OC2=O)(=O)=O

InChI

InChI=1S/C17H16N2O6S/c1-4-26(22,23)11-5-6-15-12(7-11)19-13(17(21)25-15)8-14(20)16-9(2)18-10(3)24-16/h5-8,19H,4H2,1-3H3

InChI Key

DYZXGRYHTLMNPT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03294587

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

376.39

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.501

Distribution Coefficient, logD

1.500

Water Solubility, LogSw

-2.55

Polar Surface Area

91.942

Acid Dissociation Constant (pKa)

10.07

Base Dissociation Constant (pKb)

-2.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

References: we are preparing a list of scientific research reports with 5549-6014 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5549-6014?
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What is the minimum amount of 5549-6014 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5549-6014
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5549-6014
  • 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 5549-6014 available by request