2616-2068 Screening compound: methyl 3-[(1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate

2616-2068 Screening compound: methyl 3-[(1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
2616-2068 Screening compound: methyl 3-[(1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2616-2068
methyl 3-[(1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate

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

2616-2068

Molecular Formula

C16H11N3O5S (C16 H11 N3 O5 S)

Compound Name

methyl 3-[(1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate

IUPAC name

methyl 3-[(13-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate

SMILES

COC(c1cc(C(Nc2nc(cccc3)c3s2)=O)cc([N+]([O-])=O)c1)=O

InChI

InChI=1S/C16H11N3O5S/c1-24-15(21)10-6-9(7-11(8-10)19(22)23)14(20)18-16-17-12-4-2-3-5-13(12)25-16/h2-8H,1H3,(H,17,18,20)

InChI Key

IZNJLXKNFOSCPI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01197029

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.35

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.006

Distribution Coefficient, logD

3.951

Water Solubility, LogSw

-4.31

Polar Surface Area

87.646

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

-0.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.30

References: we are preparing a list of scientific research reports with 2616-2068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2616-2068?
Check Price and Availability of 2616-2068, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 2616-2068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2616-2068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2616-2068
  • 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 2616-2068 available by request