3512-0960 Screening compound: (4Z)-4-{[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]methylidene}-2-(thiophen-2-yl)-4,5-dihydro-1,3-oxazol-5-one

3512-0960 Screening compound: (4Z)-4-{[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]methylidene}-2-(thiophen-2-yl)-4,5-dihydro-1,3-oxazol-5-one
3512-0960 Screening compound: (4Z)-4-{[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]methylidene}-2-(thiophen-2-yl)-4,5-dihydro-1,3-oxazol-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3512-0960
(4Z)-4-{[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]methylidene}-2-(thiophen-2-yl)-4,5-dihydro-1,3-oxazol-5-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

3512-0960

Molecular Formula

C18H15NO4S (C18 H15 NO4 S)

Compound Name

(4Z)-4-{[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]methylidene}-2-(thiophen-2-yl)-4,5-dihydro-1,3-oxazol-5-one

IUPAC name

(4Z)-4-{[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]methylidene}-2-(thiophen-2-yl)-45-dihydro-13-oxazol-5-one

SMILES

COc(cc(/C=C1\N=C(c2cccs2)OC1=O)cc1)c1OCC=C

InChI

InChI=1S/C18H15NO4S/c1-3-8-22-14-7-6-12(11-15(14)21-2)10-13-18(20)23-17(19-13)16-5-4-9-24-16/h3-7,9-11H,1,8H2,2H3

InChI Key

OXCBTHRPGCGRJV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02983403

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

341.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.517

Distribution Coefficient, logD

3.517

Water Solubility, LogSw

-3.82

Polar Surface Area

46.529

Acid Dissociation Constant (pKa)

33.22

Base Dissociation Constant (pKb)

-1.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

3512-0960 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3512-0960 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3512-0960?
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What is the minimum amount of 3512-0960 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3512-0960
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3512-0960
  • 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 3512-0960 available by request