C301-0553 Screening compound: 1-(4-ethylbenzoyl)-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)thiourea

C301-0553 Screening compound: 1-(4-ethylbenzoyl)-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)thiourea
C301-0553 Screening compound: 1-(4-ethylbenzoyl)-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound C301-0553
1-(4-ethylbenzoyl)-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)thiourea

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

C301-0553

Molecular Formula

C17H16N4OS2 (C17 H16 N4 OS2)

Compound Name

1-(4-ethylbenzoyl)-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)thiourea

IUPAC name

1-(4-ethylbenzoyl)-3-(5-methyl-213-benzothiadiazol-4-yl)thiourea

SMILES

CCc(cc1)ccc1C(NC(Nc1c(C)ccc2nsnc12)=S)=O

InChI

InChI=1S/C17H16N4OS2/c1-3-11-5-7-12(8-6-11)16(22)19-17(23)18-14-10(2)4-9-13-15(14)21-24-20-13/h4-9H,3H2,1-2H3,(H2,18,19,22,23)

InChI Key

FLEFVEGHKKRALF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03785180

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.508

Distribution Coefficient, logD

4.503

Water Solubility, LogSw

-4.18

Polar Surface Area

52.797

Acid Dissociation Constant (pKa)

9.31

Base Dissociation Constant (pKb)

0.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

C301-0553 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 C301-0553 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C301-0553?
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What is the minimum amount of C301-0553 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C301-0553
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C301-0553
  • 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 C301-0553 available by request