4578-0094 Screening compound: 4-[(5Z)-5-{[2-(4-benzylpiperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4578-0094 Screening compound: 4-[(5Z)-5-{[2-(4-benzylpiperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
4578-0094 Screening compound: 4-[(5Z)-5-{[2-(4-benzylpiperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4578-0094
4-[(5Z)-5-{[2-(4-benzylpiperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

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

4578-0094

Molecular Formula

C27H27N5O4S2 (C27 H27 N5 O4 S2)

Compound Name

4-[(5Z)-5-{[2-(4-benzylpiperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

IUPAC name

4-[(5Z)-5-{[2-(4-benzylpiperazin-1-yl)-4-oxo-4H-pyrido[12-a]pyrimidin-3-yl]methylidene}-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl]butanoic acid

SMILES

OC(CCCN(C(/C(/S1)=C/C2=C(N3CCN(Cc4ccccc4)CC3)N=C(C=CC=C3)N3C2=O)=O)C1=S)=O

InChI

InChI=1S/C27H27N5O4S2/c33-23(34)10-6-12-32-26(36)21(38-27(32)37)17-20-24(28-22-9-4-5-11-31(22)25(20)35)30-15-13-29(14-16-30)18-19-7-2-1-3-8-19/h1-5,7-9,11,17H,6,10,12-16,18H2,(H,33,34)

InChI Key

IIACDYLQOYARNT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04545268

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

549.67

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.944

Distribution Coefficient, logD

-0.870

Water Solubility, LogSw

-2.30

Polar Surface Area

77.410

Acid Dissociation Constant (pKa)

4.59

Base Dissociation Constant (pKb)

6.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.60

4578-0094 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 4578-0094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4578-0094?
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What is the minimum amount of 4578-0094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4578-0094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4578-0094
  • 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 4578-0094 available by request