C120-0048 Screening compound: 3-[(1E)-2-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}prop-1-en-1-yl]-N-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-amine

C120-0048 Screening compound: 3-[(1E)-2-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}prop-1-en-1-yl]-N-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-amine
C120-0048 Screening compound: 3-[(1E)-2-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}prop-1-en-1-yl]-N-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound C120-0048
3-[(1E)-2-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}prop-1-en-1-yl]-N-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-amine

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

C120-0048

Molecular Formula

C19H16Cl2N4O2S (C19 H16 Cl2 N4 O2 S)

Compound Name

3-[(1E)-2-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}prop-1-en-1-yl]-N-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-amine

IUPAC name

3-[(1E)-2-{[(2H-13-benzodioxol-5-yl)methyl]amino}prop-1-en-1-yl]-N-(34-dichlorophenyl)-124-thiadiazol-5-amine

SMILES

C/C(/NCc(cc1)cc2c1OCO2)=C\c1nsc(Nc(cc2)cc(Cl)c2Cl)n1

InChI

InChI=1S/C19H16Cl2N4O2S/c1-11(22-9-12-2-5-16-17(7-12)27-10-26-16)6-18-24-19(28-25-18)23-13-3-4-14(20)15(21)8-13/h2-8,22H,9-10H2,1H3,(H,23,24,25)

InChI Key

SCAAZZNSTOUSNG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06166183

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.33

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.997

Distribution Coefficient, logD

5.996

Water Solubility, LogSw

-6.24

Polar Surface Area

56.995

Acid Dissociation Constant (pKa)

14.55

Base Dissociation Constant (pKb)

7.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.80

C120-0048 in Drug Discovery

Included in Screening Libraries

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

Antibacterial Compounds Library (13827 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 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 C120-0048 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C120-0048?
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What is the minimum amount of C120-0048 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C120-0048
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C120-0048
  • 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 C120-0048 available by request