C277-4734 Screening compound: 2-ethoxy-4-{[(6Z)-5-imino-3-(methylsulfanyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl 3,4-dimethoxybenzoate

C277-4734 Screening compound: 2-ethoxy-4-{[(6Z)-5-imino-3-(methylsulfanyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl 3,4-dimethoxybenzoate
C277-4734 Screening compound: 2-ethoxy-4-{[(6Z)-5-imino-3-(methylsulfanyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl 3,4-dimethoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C277-4734
2-ethoxy-4-{[(6Z)-5-imino-3-(methylsulfanyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl 3,4-dimethoxybenzoate

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

C277-4734

Molecular Formula

C24H22N4O6S2 (C24 H22 N4 O6 S2)

Compound Name

2-ethoxy-4-{[(6Z)-5-imino-3-(methylsulfanyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl 3,4-dimethoxybenzoate

IUPAC name

2-ethoxy-4-{[(6Z)-5-imino-3-(methylsulfanyl)-7-oxo-5H6H7H-[124]thiadiazolo[45-a]pyrimidin-6-ylidene]methyl}phenyl 34-dimethoxybenzoate

SMILES

CCOc(cc(/C=C(/C(N(C(SC)=NS1)C1=N1)=N)\C1=O)cc1)c1OC(c(cc1)cc(OC)c1OC)=O

InChI

InChI=1S/C24H22N4O6S2/c1-5-33-19-11-13(10-15-20(25)28-23(26-21(15)29)36-27-24(28)35-4)6-8-17(19)34-22(30)14-7-9-16(31-2)18(12-14)32-3/h6-12,25H,5H2,1-4H3

InChI Key

TYXFJKSKDFXENH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14740638

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

526.59

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.820

Distribution Coefficient, logD

2.809

Water Solubility, LogSw

-3.43

Polar Surface Area

95.403

Acid Dissociation Constant (pKa)

29.85

Base Dissociation Constant (pKb)

5.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.80

C277-4734 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 C277-4734 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C277-4734?
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What is the minimum amount of C277-4734 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C277-4734
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C277-4734
  • 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 C277-4734 available by request