1157-0362 Screening compound: (5Z)-1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1157-0362 Screening compound: (5Z)-1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
1157-0362 Screening compound: (5Z)-1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 1157-0362
(5Z)-1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

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

1157-0362

Molecular Formula

C19H15N3O5S (C19 H15 N3 O5 S)

Compound Name

(5Z)-1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

(5Z)-1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-13-diazinane-46-dione

SMILES

COc(cc1)c(/C=C(/C(NC(N2Cc3ccccc3)=S)=O)\C2=O)cc1[N+]([O-])=O

InChI

InChI=1S/C19H15N3O5S/c1-27-16-8-7-14(22(25)26)9-13(16)10-15-17(23)20-19(28)21(18(15)24)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,23,28)

InChI Key

AVCSSPRYIDZOCM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00807144

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.41

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.246

Distribution Coefficient, logD

3.229

Water Solubility, LogSw

-3.61

Polar Surface Area

81.852

Acid Dissociation Constant (pKa)

8.78

Base Dissociation Constant (pKb)

-10.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.50

1157-0362 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 1157-0362 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1157-0362?
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What is the minimum amount of 1157-0362 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1157-0362
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1157-0362
  • 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 1157-0362 available by request