1102-0077 Screening compound: (5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

1102-0077 Screening compound: (5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
1102-0077 Screening compound: (5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 1102-0077
(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1-phenyl-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

1102-0077

Molecular Formula

C18H13N3O5S (C18 H13 N3 O5 S)

Compound Name

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

IUPAC name

(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1-phenyl-2-sulfanylidene-13-diazinane-46-dione

SMILES

COc(ccc(/C=C(\C(NC(N1c2ccccc2)=S)=O)/C1=O)c1)c1[N+]([O-])=O

InChI

InChI=1S/C18H13N3O5S/c1-26-15-8-7-11(10-14(15)21(24)25)9-13-16(22)19-18(27)20(17(13)23)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,22,27)

InChI Key

SEOCSBUZYDXGBX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00806960

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.38

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.183

Distribution Coefficient, logD

1.808

Water Solubility, LogSw

-2.96

Polar Surface Area

80.939

Acid Dissociation Constant (pKa)

7.26

Base Dissociation Constant (pKb)

-8.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.60

References: we are preparing a list of scientific research reports with 1102-0077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1102-0077?
Check Price and Availability of 1102-0077, 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 1102-0077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1102-0077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1102-0077
  • 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 1102-0077 available by request