D345-0597 Screening compound: N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-nitrobenzamide

D345-0597 Screening compound: N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-nitrobenzamide
D345-0597 Screening compound: N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D345-0597
N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-nitrobenzamide

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

D345-0597

Molecular Formula

C18H21N3O3S (C18 H21 N3 O3 S)

Compound Name

N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-nitrobenzamide

IUPAC name

N-(6-tert-butyl-4567-tetrahydro-13-benzothiazol-2-yl)-2-nitrobenzamide

SMILES

CC(C)(C)C(CC1)Cc2c1nc(NC(c(cccc1)c1[N+]([O-])=O)=O)s2

InChI

InChI=1S/C18H21N3O3S/c1-18(2,3)11-8-9-13-15(10-11)25-17(19-13)20-16(22)12-6-4-5-7-14(12)21(23)24/h4-7,11H,8-10H2,1-3H3,(H,19,20,22)/t11-/m1/s1

InChI Key

NAPCQGSCMMTVPI-LLVKDONJSA-N

MDL Number (MFCD)

MFCD14820954

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.004

Distribution Coefficient, logD

1.778

Water Solubility, LogSw

-4.61

Polar Surface Area

67.878

Acid Dissociation Constant (pKa)

4.17

Base Dissociation Constant (pKb)

3.21

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.40

D345-0597 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 D345-0597 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D345-0597?
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What is the minimum amount of D345-0597 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D345-0597
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D345-0597
  • 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 D345-0597 available by request