Nitrocefin

CAS Registry Number®

41906-86-9

CAS Name

Nitrocefin

Molecular Formula

C21H16N4O8S2

Molecular Mass

516.50

Cite this Page

Nitrocefin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=41906-86-9 (retrieved 2024-11-21) (CAS RN: 41906-86-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    167-169 °C (decomp)

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/b4-3+/t17-,20-/m1/s1

InChIKey

InChIKey=LHNIIDJCEODSHA-OQRUQETBSA-N

SMILES

C(O)(=O)C=1N2[C@@]([C@H](NC(CC3=CC=CS3)=O)C2=O)(SCC1/C=C/C4=C(N(=O)=O)C=C(N(=O)=O)C=C4)[H]

Canonical SMILES

O=C(O)C1=C(C=CC2=CC=C(C=C2N(=O)=O)N(=O)=O)CSC3N1C(=O)C3NC(=O)CC=4SC=CC4

Other Names for this Substance

  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(1E)-2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[(2-thienylacetyl)amino]-, (6R,7R)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[(2-thienylacetyl)amino]-, [6R-[3(E),6α,7β]]-
  • (6R,7R)-3-[(1E)-2-(2,4-Dinitrophenyl)ethenyl]-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • Nitrocefin

CAS INSIGHTSTM
Targeted protein degrader structure, illustration