1318-0063 Screening compound: (7E)-3-(4-methoxyphenyl)-7-[(4-nitrophenyl)methylidene]-2H,3H,4H,6H,7H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

1318-0063 Screening compound: (7E)-3-(4-methoxyphenyl)-7-[(4-nitrophenyl)methylidene]-2H,3H,4H,6H,7H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
1318-0063 Screening compound: (7E)-3-(4-methoxyphenyl)-7-[(4-nitrophenyl)methylidene]-2H,3H,4H,6H,7H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 1318-0063
(7E)-3-(4-methoxyphenyl)-7-[(4-nitrophenyl)methylidene]-2H,3H,4H,6H,7H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-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

1318-0063

Molecular Formula

C19H16N4O4S (C19 H16 N4 O4 S)

Compound Name

(7E)-3-(4-methoxyphenyl)-7-[(4-nitrophenyl)methylidene]-2H,3H,4H,6H,7H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

IUPAC name

(7E)-3-(4-methoxyphenyl)-7-[(4-nitrophenyl)methylidene]-2H3H4H6H7H-[13]thiazolo[32-a][135]triazin-6-one

SMILES

COc(cc1)ccc1N(CN1C2=O)CN=C1S/C2=C/c(cc1)ccc1[N+]([O-])=O

InChI

InChI=1S/C19H16N4O4S/c1-27-16-8-6-14(7-9-16)21-11-20-19-22(12-21)18(24)17(28-19)10-13-2-4-15(5-3-13)23(25)26/h2-10H,11-12H2,1H3

InChI Key

YTTXYGZTTNTBQI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00357365

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.43

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.513

Distribution Coefficient, logD

4.487

Water Solubility, LogSw

-4.36

Polar Surface Area

70.431

Acid Dissociation Constant (pKa)

31.84

Base Dissociation Constant (pKb)

6.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.80

1318-0063 in Drug Discovery

Included in Screening Libraries

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

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1318-0063 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1318-0063
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1318-0063
  • 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 1318-0063 available by request