3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H22N8O5S3 — CID 136622924

About 3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 136622924) has the molecular formula C20H22N8O5S3 and a molecular weight of 550.65 g/mol. Its IUPAC name is 3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 136622924
• Molecular Formula: C20H22N8O5S3
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.09
• IUPAC Name: 3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NCCSCc1cnccc1SC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3nsc(N)n3)C2CC1
• InChI: InChI=1S/C20H22N8O5S3/c21-4-6-34-8-9-7-23-5-3-11(9)35-12-2-1-10-13(18(30)28(10)15(12)19(31)32)24-17(29)14(26-33)16-25-20(22)36-27-16/h3,5,7,10,13,33H,1-2,4,6,8,21H2,(H,24,29)(H,31,32)(H2,22,25,27)/b26-14-
• InChIKey: JJLSAJZEOMONDY-WGARJPEWSA-N
• XLogP: 0.46
• TPSA: 210.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 136622924) is 3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCCSCc1cnccc1SC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3nsc(N)n3)C2CC1.

What is the InChIKey of 3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JJLSAJZEOMONDY-WGARJPEWSA-N. The full InChI is InChI=1S/C20H22N8O5S3/c21-4-6-34-8-9-7-23-5-3-11(9)35-12-2-1-10-13(18(30)28(10)15(12)19(31)32)24-17(29)14(26-33)16-25-20(22)36-27-16/h3,5,7,10,13,33H,1-2,4,6,8,21H2,(H,24,29)(H,31,32)(H2,22,25,27)/b26-14-.

What are the key properties of 3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 550.65 g/mol, XLogP of 0.46, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 136622924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).