8629-0171 Screening compound: N~1~-(8-chloro-4-oxo-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-2-methoxybenzamide

8629-0171 Screening compound: N~1~-(8-chloro-4-oxo-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-2-methoxybenzamide
8629-0171 Screening compound: N~1~-(8-chloro-4-oxo-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-2-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8629-0171
N~1~-(8-chloro-4-oxo-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-2-methoxybenzamide

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

8629-0171

Molecular Formula

C18H12ClN3O3S (C18 H12 ClN3 O3 S)

Compound Name

N~1~-(8-chloro-4-oxo-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-2-methoxybenzamide

IUPAC name

N-{5-chloro-13-oxo-8-thia-110-diazatricyclo[7.4.0.0^{27}]trideca-2(7)35911-pentaen-12-yl}-2-methoxybenzamide

SMILES

COc(cccc1)c1C(NC1=CN=C2Sc(cc(cc3)Cl)c3N2C1=O)=O

InChI

InChI=1S/C18H12ClN3O3S/c1-25-14-5-3-2-4-11(14)16(23)21-12-9-20-18-22(17(12)24)13-7-6-10(19)8-15(13)26-18/h2-9H,1H3,(H,21,23)

InChI Key

JWEVTTSTHRTEAJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09599283

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.83

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.628

Distribution Coefficient, logD

2.334

Water Solubility, LogSw

-3.69

Polar Surface Area

56.706

Acid Dissociation Constant (pKa)

7.41

Base Dissociation Constant (pKb)

-5.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.60

8629-0171 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 8629-0171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8629-0171?
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What is the minimum amount of 8629-0171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8629-0171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8629-0171
  • 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 8629-0171 available by request