3-[3-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N8O5S3 — CID 135612194

About 3-[3-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[3-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 135612194) has the molecular formula C20H20N8O5S3 and a molecular weight of 548.63 g/mol. Its IUPAC name is 3-[3-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 135612194
• Molecular Formula: C20H20N8O5S3
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.07
• IUPAC Name: 3-[3-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NCCSc1nccnc1SC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3cccc(N)n3)C2SC1
• InChI: InChI=1S/C20H20N8O5S3/c21-4-7-34-16-17(24-6-5-23-16)36-10-8-35-19-13(18(30)28(19)14(10)20(31)32)26-15(29)12(27-33)9-2-1-3-11(22)25-9/h1-3,5-6,13,19,33H,4,7-8,21H2,(H2,22,25)(H,26,29)(H,31,32)/b27-12-
• InChIKey: HCEIVIYEVRQRDA-PPDIBHTLSA-N
• XLogP: 0.17
• TPSA: 210.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[3-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 135612194) is 3-[3-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[3-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[3-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCCSc1nccnc1SC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3cccc(N)n3)C2SC1.

What is the InChIKey of 3-[3-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HCEIVIYEVRQRDA-PPDIBHTLSA-N. The full InChI is InChI=1S/C20H20N8O5S3/c21-4-7-34-16-17(24-6-5-23-16)36-10-8-35-19-13(18(30)28(19)14(10)20(31)32)26-15(29)12(27-33)9-2-1-3-11(22)25-9/h1-3,5-6,13,19,33H,4,7-8,21H2,(H2,22,25)(H,26,29)(H,31,32)/b27-12-.

What are the key properties of 3-[3-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[3-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 548.63 g/mol, XLogP of 0.17, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 135612194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).