sodium (6Z)-6-[(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C20H17N4NaO3S — CID 141225399

IUPACsodium (6Z)-6-[(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C([O-])C1=CSC2/C(=C\c3cn4c(n3)CN(Cc3ccccc3)CC4)C(=O)N12.[Na+]
InChIInChI=1S/C20H18N4O3S.Na/c25-18-15(19-24(18)16(12-28-19)20(26)27)8-14-10-23-7-6-22(11-17(23)21-14)9-13-4-2-1-3-5-13;/h1-5,8,10,12,19H,6-7,9,11H2,(H,26,27);/q;+1/p-1/b15-8-;
InChIKeyJNLPKXGXSAQCGN-ZTXYIFKNSA-M
MW416.44 g/mol
LogP-2.21
Rot. Bonds4

About sodium (6Z)-6-[(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (6Z)-6-[(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 141225399) has the molecular formula C20H17N4NaO3S and a molecular weight of 416.44 g/mol. Its IUPAC name is sodium (6Z)-6-[(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6Z)-6-[(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID141225399
Molecular FormulaC20H17N4NaO3S
Molecular Weight416.44 g/mol
Exact Mass416.09
IUPAC Namesodium (6Z)-6-[(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C([O-])C1=CSC2/C(=C\c3cn4c(n3)CN(Cc3ccccc3)CC4)C(=O)N12.[Na+]
InChIInChI=1S/C20H18N4O3S.Na/c25-18-15(19-24(18)16(12-28-19)20(26)27)8-14-10-23-7-6-22(11-17(23)21-14)9-13-4-2-1-3-5-13;/h1-5,8,10,12,19H,6-7,9,11H2,(H,26,27);/q;+1/p-1/b15-8-;
InChIKeyJNLPKXGXSAQCGN-ZTXYIFKNSA-M
XLogP-2.21
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 5-2.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium (6Z)-6-[(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

sodium 7-oxo-6-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 69327531
(5R,6Z)-7-oxo-6-[[5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11847451
(5R)-6-[acetyloxy-(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 91043360
3-(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)propan-1-amine
CID 82379207
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)pyrazol-1-yl]benzoic acid
CID 110097516
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-(1-benzyl-3-methylidenepiperidin-4-yl)ethanone
CID 10889700
1-(1-benzyl-3-propan-2-ylidenepiperidin-4-yl)ethanone
CID 10967144
6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid
CID 46839896
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
2-[5-(4-benzylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid
CID 19482322

Frequently Asked Questions

What is the IUPAC name of sodium (6Z)-6-[(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (6Z)-6-[(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 141225399) is sodium (6Z)-6-[(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6Z)-6-[(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (6Z)-6-[(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C([O-])C1=CSC2/C(=C\c3cn4c(n3)CN(Cc3ccccc3)CC4)C(=O)N12.[Na+].
What is the InChIKey of sodium (6Z)-6-[(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is JNLPKXGXSAQCGN-ZTXYIFKNSA-M. The full InChI is InChI=1S/C20H18N4O3S.Na/c25-18-15(19-24(18)16(12-28-19)20(26)27)8-14-10-23-7-6-22(11-17(23)21-14)9-13-4-2-1-3-5-13;/h1-5,8,10,12,19H,6-7,9,11H2,(H,26,27);/q;+1/p-1/b15-8-;.
What are the key properties of sodium (6Z)-6-[(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (6Z)-6-[(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 416.44 g/mol, XLogP of -2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6Z)-6-[(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 141225399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).