4011-0041 Screening compound: (6Z)-2-(2-chlorophenyl)-6-[(4-hydroxyphenyl)methylidene]-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

4011-0041 Screening compound: (6Z)-2-(2-chlorophenyl)-6-[(4-hydroxyphenyl)methylidene]-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
4011-0041 Screening compound: (6Z)-2-(2-chlorophenyl)-6-[(4-hydroxyphenyl)methylidene]-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4011-0041
(6Z)-2-(2-chlorophenyl)-6-[(4-hydroxyphenyl)methylidene]-5-imino-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

4011-0041

Molecular Formula

C18H11ClN4O2S (C18 H11 ClN4 O2 S)

Compound Name

(6Z)-2-(2-chlorophenyl)-6-[(4-hydroxyphenyl)methylidene]-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

IUPAC name

(6Z)-2-(2-chlorophenyl)-6-[(4-hydroxyphenyl)methylidene]-5-imino-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-7-one

SMILES

N=C(/C1=C/c(cc2)ccc2O)N2N=C(c(cccc3)c3Cl)SC2=NC1=O

InChI

InChI=1S/C18H11ClN4O2S/c19-14-4-2-1-3-12(14)17-22-23-15(20)13(16(25)21-18(23)26-17)9-10-5-7-11(24)8-6-10/h1-9,20,24H

InChI Key

HHCWEYBMOXKZCO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02920578

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.83

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.894

Distribution Coefficient, logD

1.870

Water Solubility, LogSw

-3.57

Polar Surface Area

72.364

Acid Dissociation Constant (pKa)

9.67

Base Dissociation Constant (pKb)

8.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

4011-0041 in Drug Discovery

Included in Screening Libraries

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

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4011-0041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4011-0041?
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What is the minimum amount of 4011-0041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4011-0041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4011-0041
  • 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 4011-0041 available by request