8013-7653 Screening compound: methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate

8013-7653 Screening compound: methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate
8013-7653 Screening compound: methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-7653
methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate

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

8013-7653

Molecular Formula

C15H12Cl2F3N3O3S (C15 H12 Cl2 F3 N3 O3 S)

Compound Name

methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate

IUPAC name

methyl 2-[(24-dichlorophenyl)formamido]-333-trifluoro-2-[(4-methyl-13-thiazol-2-yl)amino]propanoate

SMILES

Cc1csc(NC(C(F)(F)F)(C(OC)=O)NC(c(ccc(Cl)c2)c2Cl)=O)n1

InChI

InChI=1S/C15H12Cl2F3N3O3S/c1-7-6-27-13(21-7)23-14(12(25)26-2,15(18,19)20)22-11(24)9-4-3-8(16)5-10(9)17/h3-6H,1-2H3,(H,21,23)(H,22,24)/t14-/m1/s1

InChI Key

LPPIIVNZHNOVOX-CQSZACIVSA-N

MDL Number (MFCD)

MFCD02944966

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.25

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.487

Distribution Coefficient, logD

1.822

Water Solubility, LogSw

-4.71

Polar Surface Area

64.553

Acid Dissociation Constant (pKa)

4.74

Base Dissociation Constant (pKb)

4.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.67

8013-7653 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 8013-7653 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8013-7653 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-7653
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-7653
  • 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 8013-7653 available by request