C700-0097 Screening compound: 4-{[(2Z)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-(propan-2-yl)benzamide

C700-0097 Screening compound: 4-{[(2Z)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-(propan-2-yl)benzamide
C700-0097 Screening compound: 4-{[(2Z)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-(propan-2-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C700-0097
4-{[(2Z)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-(propan-2-yl)benzamide

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

C700-0097

Molecular Formula

C28H28N2O2S (C28 H28 N2 O2 S)

Compound Name

4-{[(2Z)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-(propan-2-yl)benzamide

IUPAC name

4-{[(2Z)-4-[(25-dimethylphenyl)methyl]-3-oxo-34-dihydro-2H-14-benzothiazin-2-ylidene]methyl}-N-(propan-2-yl)benzamide

SMILES

CC(C)NC(c1ccc(/C=C2\Sc(cccc3)c3N(Cc3c(C)ccc(C)c3)C2=O)cc1)=O

InChI

InChI=1S/C28H28N2O2S/c1-18(2)29-27(31)22-13-11-21(12-14-22)16-26-28(32)30(24-7-5-6-8-25(24)33-26)17-23-15-19(3)9-10-20(23)4/h5-16,18H,17H2,1-4H3,(H,29,31)

InChI Key

NKBONBSEGQYPIH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14784528

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.61

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.342

Distribution Coefficient, logD

6.342

Water Solubility, LogSw

-5.44

Polar Surface Area

38.729

Acid Dissociation Constant (pKa)

13.90

Base Dissociation Constant (pKb)

-2.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

References: we are preparing a list of scientific research reports with C700-0097 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C700-0097?
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What is the minimum amount of C700-0097 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C700-0097
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C700-0097
  • 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 C700-0097 available by request