(6R)-3-[(E)-2-[(5-amino-2-pyridinyl)sulfanyl]ethenyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N8O5S3 — CID 88649145

About (6R)-3-[(E)-2-[(5-amino-2-pyridinyl)sulfanyl]ethenyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(E)-2-[(5-amino-2-pyridinyl)sulfanyl]ethenyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88649145) has the molecular formula C20H20N8O5S3 and a molecular weight of 548.63 g/mol. Its IUPAC name is (6R)-3-[(E)-2-[(5-amino-2-pyridinyl)sulfanyl]ethenyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(E)-2-[(5-amino-2-pyridinyl)sulfanyl]ethenyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88649145
• Molecular Formula: C20H20N8O5S3
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.07
• IUPAC Name: (6R)-3-[(E)-2-[(5-amino-2-pyridinyl)sulfanyl]ethenyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C/Sc3ccc(N)cn3)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C20H20N8O5S3/c1-2-33-26-12(15-25-20(22)36-27-15)16(29)24-13-17(30)28-14(19(31)32)9(8-35-18(13)28)5-6-34-11-4-3-10(21)7-23-11/h3-7,13,18H,2,8,21H2,1H3,(H,24,29)(H,31,32)(H2,22,25,27)/b6-5+,26-12-/t13?,18-/m1/s1
• InChIKey: OAXXWCHZMLLSFG-MYBPFXIQSA-N
• XLogP: 0.88
• TPSA: 199.01 Ų
• H-Bond Donors: 4
• 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	0.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(E)-2-[(5-amino-2-pyridinyl)sulfanyl]ethenyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[(E)-2-[(5-amino-2-pyridinyl)sulfanyl]ethenyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88649145) is (6R)-3-[(E)-2-[(5-amino-2-pyridinyl)sulfanyl]ethenyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[(E)-2-[(5-amino-2-pyridinyl)sulfanyl]ethenyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[(E)-2-[(5-amino-2-pyridinyl)sulfanyl]ethenyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C/Sc3ccc(N)cn3)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of (6R)-3-[(E)-2-[(5-amino-2-pyridinyl)sulfanyl]ethenyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OAXXWCHZMLLSFG-MYBPFXIQSA-N. The full InChI is InChI=1S/C20H20N8O5S3/c1-2-33-26-12(15-25-20(22)36-27-15)16(29)24-13-17(30)28-14(19(31)32)9(8-35-18(13)28)5-6-34-11-4-3-10(21)7-23-11/h3-7,13,18H,2,8,21H2,1H3,(H,24,29)(H,31,32)(H2,22,25,27)/b6-5+,26-12-/t13?,18-/m1/s1.

What are the key properties of (6R)-3-[(E)-2-[(5-amino-2-pyridinyl)sulfanyl]ethenyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[(E)-2-[(5-amino-2-pyridinyl)sulfanyl]ethenyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]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 0.88, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(E)-2-[(5-amino-2-pyridinyl)sulfanyl]ethenyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88649145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).