Nitrocefin

C₂₁H₁₆N₄O₈S₂CAS 41906-86-9516.50 g/mol

Open in Covalent MOL file

Alkene Amide Carboxylic acid Lactam Nitro Sulfide

Properties

Molecular formula: C₂₁H₁₆N₄O₈S₂
Molar mass: 516.50 g/mol
Exact mass: 516.0410 Da
logP: 3.40Crippen estimate
Polar surface area: 176.5 Å²
H-bond donors / acceptors: 2 / 9
Rotatable bonds: 8
Stereocentres: R, Rin SMILES atom order
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H318 Causes serious eye damage100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, P333+P317, P362+P364, P501

Identifiers

CAS number

41906-86-9

SMILES

O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12

InChIKey

LHNIIDJCEODSHA-OQRUQETBSA-N

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

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

Work with Nitrocefin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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