K400-03603 Screening compound: N-{[5-({[(1,3-benzothiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-chloro-6-fluorobenzamide

K400-03603 Screening compound: N-{[5-({[(1,3-benzothiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-chloro-6-fluorobenzamide
K400-03603 Screening compound: N-{[5-({[(1,3-benzothiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-chloro-6-fluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K400-03603
N-{[5-({[(1,3-benzothiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-chloro-6-fluorobenzamide

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

K400-03603

Molecular Formula

C25H17ClFN7O4S2 (C25 H17 ClFN7 O4 S2)

Compound Name

N-{[5-({[(1,3-benzothiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-chloro-6-fluorobenzamide

IUPAC name

N-{[5-({[(13-benzothiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-(4-nitrophenyl)-4H-124-triazol-3-yl]methyl}-2-chloro-6-fluorobenzamide

SMILES

[O-][N+](c(cc1)ccc1-n1c(SCC(Nc2nc(cccc3)c3s2)=O)nnc1CNC(c(c(F)ccc1)c1Cl)=O)=O

InChI

InChI=1S/C25H17ClFN7O4S2/c26-16-4-3-5-17(27)22(16)23(36)28-12-20-31-32-25(33(20)14-8-10-15(11-9-14)34(37)38)39-13-21(35)30-24-29-18-6-1-2-7-19(18)40-24/h1-11H,12-13H2,(H,28,36)(H,29,30,35)

InChI Key

GOAAQIRZTRUKIS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01933696

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

598.04

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

4.746

Distribution Coefficient, logD

4.745

Water Solubility, LogSw

-5.19

Polar Surface Area

116.666

Acid Dissociation Constant (pKa)

10.05

Base Dissociation Constant (pKb)

0.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.00

K400-03603 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 K400-03603 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K400-03603?
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What is the minimum amount of K400-03603 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K400-03603
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K400-03603
  • 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 K400-03603 available by request