8004-3512 Screening compound: methyl 2-{2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamido}-1,3-benzothiazole-6-carboxylate

8004-3512 Screening compound: methyl 2-{2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamido}-1,3-benzothiazole-6-carboxylate
8004-3512 Screening compound: methyl 2-{2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamido}-1,3-benzothiazole-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-3512
methyl 2-{2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamido}-1,3-benzothiazole-6-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

8004-3512

Molecular Formula

C17H16N4O3S2 (C17 H16 N4 O3 S2)

Compound Name

methyl 2-{2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamido}-1,3-benzothiazole-6-carboxylate

IUPAC name

methyl 2-{2-[(46-dimethylpyrimidin-2-yl)sulfanyl]acetamido}-13-benzothiazole-6-carboxylate

SMILES

Cc1nc(SCC(Nc2nc(ccc(C(OC)=O)c3)c3s2)=O)nc(C)c1

InChI

InChI=1S/C17H16N4O3S2/c1-9-6-10(2)19-16(18-9)25-8-14(22)21-17-20-12-5-4-11(15(23)24-3)7-13(12)26-17/h4-7H,8H2,1-3H3,(H,20,21,22)

InChI Key

MZLZGQIOPRFFJM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00745532

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.47

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.446

Distribution Coefficient, logD

3.446

Water Solubility, LogSw

-3.67

Polar Surface Area

70.958

Acid Dissociation Constant (pKa)

11.30

Base Dissociation Constant (pKb)

0.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

References: we are preparing a list of scientific research reports with 8004-3512 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-3512?
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What is the minimum amount of 8004-3512 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-3512
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-3512
  • 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 8004-3512 available by request