(6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H19N8O5S2+ — CID 54267152

About (6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54267152) has the molecular formula C18H19N8O5S2+ and a molecular weight of 491.54 g/mol. Its IUPAC name is (6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54267152
• Molecular Formula: C18H19N8O5S2+
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.09
• IUPAC Name: (6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc(N)c3)CS[C@@H]12)c1nsc(N)n1
• InChI: InChI=1S/C18H18N8O5S2/c1-31-23-10(13-22-18(20)33-24-13)14(27)21-11-15(28)26-12(17(29)30)8(7-32-16(11)26)5-25-4-2-3-9(19)6-25/h2-4,6,11,16H,5,7,19H2,1H3,(H3-,20,21,22,24,27,29,30)/p+1/t11?,16-/m0/s1
• InChIKey: RHOLWUVQYWUIQK-NBFOKTCDSA-O
• XLogP: -1.22
• TPSA: 190.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54267152) is (6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc(N)c3)CS[C@@H]12)c1nsc(N)n1.

What is the InChIKey of (6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RHOLWUVQYWUIQK-NBFOKTCDSA-O. The full InChI is InChI=1S/C18H18N8O5S2/c1-31-23-10(13-22-18(20)33-24-13)14(27)21-11-15(28)26-12(17(29)30)8(7-32-16(11)26)5-25-4-2-3-9(19)6-25/h2-4,6,11,16H,5,7,19H2,1H3,(H3-,20,21,22,24,27,29,30)/p+1/t11?,16-/m0/s1.

What are the key properties of (6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 491.54 g/mol, XLogP of -1.22, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54267152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).