3-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one|,AngeneChemical

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Pyrimidine, 5-bromo-2-methyl-

1,3,5,2,4,6-Trioxatriphosphorinane, 2,4,6-tripropyl-, 2,4,6-trioxide

2,2'-Bi-1,3,2-dioxaborolane, 4,4,4',4',5,5,5',5'-octamethyl-

O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.[Pd].[Pd]

Tris(dibenzylideneacetone)dipalladium

C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.Cc1cc(C)c(c(c1)C)N1CCN(C1=[Ru](=Cc1ccccc1)(Cl)Cl)c1c(C)cc(cc1C)C

Ruthenium,[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro(phenylmethylene)(tricyclohexylphosphine)-, (SP-5-41)-

3-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one

CCn1cc(c2n[nH]c(=S)n2N=Cc2ccc(cc2)Br)c(=O)c2c1nc(C)cc2

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Chemical Name:	3-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one
CAS Number:
Product Number:	AGN-PC-0BFS58
Synonyms:
MDL No:
Molecular Formula:	C20H17BrN6OS
Molecular Weight:	469.35758

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Identification/Properties

Computed Properties

Molecular Weight:

527.182g/mol

XLogP3:

7.6

Hydrogen Bond Donor Count:

Hydrogen Bond Acceptor Count:

Rotatable Bond Count:

Exact Mass:

529.616g/mol

Monoisotopic Mass:

531.617g/mol

Topological Polar Surface Area:

173A^2

Heavy Atom Count:

Formal Charge:

Complexity:

36.8

Isotope Atom Count:

Defined Atom Stereocenter Count:

Undefined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Undefined Bond Stereocenter Count:

Covalently-Bonded Unit Count:

Compound Is Canonicalized:

Yes

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NMR Spectrum

Other Analytical Data

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Chemical Structure

The chemical structure of [(3S)-3-[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrrolidin-1-yl]methylidene-dimethylazanium (C16H24N3O4+) is quite complex and involves several stereocenters. Unfortunately, the structure is too complex to be accurately represented here in text form. However, it describes a molecule with a pyrrolidinyl group and a quaternary ammonium cation, along with a bicyclic heptene lactam moiety.