4100-3649 Screening compound: methyl 3-[(6-methanesulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate

4100-3649 Screening compound: methyl 3-[(6-methanesulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
4100-3649 Screening compound: methyl 3-[(6-methanesulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4100-3649
methyl 3-[(6-methanesulfonyl-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

4100-3649

Molecular Formula

C17H13N3O7S2 (C17 H13 N3 O7 S2)

Compound Name

methyl 3-[(6-methanesulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate

IUPAC name

methyl 3-[(6-methanesulfonyl-13-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate

SMILES

COC(c1cc(C(Nc2nc(ccc(S(C)(=O)=O)c3)c3s2)=O)cc([N+]([O-])=O)c1)=O

InChI

InChI=1S/C17H13N3O7S2/c1-27-16(22)10-5-9(6-11(7-10)20(23)24)15(21)19-17-18-13-4-3-12(29(2,25)26)8-14(13)28-17/h3-8H,1-2H3,(H,18,19,21)

InChI Key

WSXDQAFDIHYFAY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02862228

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.44

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.692

Distribution Coefficient, logD

2.534

Water Solubility, LogSw

-3.39

Polar Surface Area

117.395

Acid Dissociation Constant (pKa)

7.76

Base Dissociation Constant (pKb)

-2.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

4100-3649 in Drug Discovery

Included in Screening Libraries

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 4100-3649 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4100-3649?
Check Price and Availability of 4100-3649, 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 4100-3649 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4100-3649
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4100-3649
  • 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 4100-3649 available by request