C370-5531 Screening compound: (6E)-2-cyclohexyl-5-imino-6-{[1-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]methylidene}-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C370-5531 Screening compound: (6E)-2-cyclohexyl-5-imino-6-{[1-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]methylidene}-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
C370-5531 Screening compound: (6E)-2-cyclohexyl-5-imino-6-{[1-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]methylidene}-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C370-5531
(6E)-2-cyclohexyl-5-imino-6-{[1-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]methylidene}-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-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

C370-5531

Molecular Formula

C23H22N6O4S (C23 H22 N6 O4 S)

Compound Name

(6E)-2-cyclohexyl-5-imino-6-{[1-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]methylidene}-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

IUPAC name

(6E)-2-cyclohexyl-5-imino-6-{[1-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]methylidene}-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-7-one

SMILES

COc(cc(cc1)[N+]([O-])=O)c1-n1c(/C=C(\C(N2N=C(C3CCCCC3)SC2=N2)=N)/C2=O)ccc1

InChI

InChI=1S/C23H22N6O4S/c1-33-19-13-16(29(31)32)9-10-18(19)27-11-5-8-15(27)12-17-20(24)28-23(25-21(17)30)34-22(26-28)14-6-3-2-4-7-14/h5,8-14,24H,2-4,6-7H2,1H3

InChI Key

QVNSIRHUHRLSLD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14754396

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

478.53

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.643

Distribution Coefficient, logD

3.239

Water Solubility, LogSw

-4.48

Polar Surface Area

98.180

Acid Dissociation Constant (pKa)

22.84

Base Dissociation Constant (pKb)

8.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.40

C370-5531 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C370-5531 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C370-5531?
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What is the minimum amount of C370-5531 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C370-5531
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C370-5531
  • 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 C370-5531 available by request