3453-0485 Screening compound: ethyl 4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

3453-0485 Screening compound: ethyl 4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
3453-0485 Screening compound: ethyl 4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3453-0485
ethyl 4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

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

3453-0485

Molecular Formula

C15H17F3N2O4S (C15 H17 F3 N2 O4 S)

Compound Name

ethyl 4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

IUPAC name

ethyl 4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-13-diazinane-5-carboxylate

SMILES

CCOC(C(C(c(cc1)ccc1OC)NC(N1)=S)C1(C(F)(F)F)O)=O

InChI

InChI=1S/C15H17F3N2O4S/c1-3-24-12(21)10-11(8-4-6-9(23-2)7-5-8)19-13(25)20-14(10,22)15(16,17)18/h4-7,10-11,22H,3H2,1-2H3,(H2,19,20,25)

InChI Key

KKUWJBBNWBUYSH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02328029

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.37

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.525

Distribution Coefficient, logD

2.525

Water Solubility, LogSw

-2.89

Polar Surface Area

68.435

Acid Dissociation Constant (pKa)

12.05

Base Dissociation Constant (pKb)

-7.34

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

46.67

3453-0485 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3453-0485 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3453-0485?
Check Price and Availability of 3453-0485, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3453-0485 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3453-0485
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3453-0485
  • 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 3453-0485 available by request