3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[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

C22H23N10O6S2+ — CID 74062924

About 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[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

3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[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 74062924) has the molecular formula C22H23N10O6S2+ and a molecular weight of 587.62 g/mol. Its IUPAC name is 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[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: 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[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: 74062924
• Molecular Formula: C22H23N10O6S2+
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.12
• IUPAC Name: 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[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: CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3ncn4CC(N)=O)CSC12)c1nsc(N)n1
• InChI: InChI=1S/C22H22N10O6S2/c1-2-38-28-13(16-27-22(24)40-29-16)18(34)26-14-19(35)32-15(21(36)37)10(8-39-20(14)32)6-30-5-3-4-11-17(30)25-9-31(11)7-12(23)33/h3-5,9,14,20H,2,6-8H2,1H3,(H5-,23,24,26,27,29,33,34,36,37)/p+1
• InChIKey: LQTSFZJTHAUDBZ-UHFFFAOYSA-O
• XLogP: -1.58
• TPSA: 224.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	-1.58
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[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 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[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 74062924) is 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[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 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[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 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[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 CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3ncn4CC(N)=O)CSC12)c1nsc(N)n1.

What is the InChIKey of 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[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 LQTSFZJTHAUDBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22N10O6S2/c1-2-38-28-13(16-27-22(24)40-29-16)18(34)26-14-19(35)32-15(21(36)37)10(8-39-20(14)32)6-30-5-3-4-11-17(30)25-9-31(11)7-12(23)33/h3-5,9,14,20H,2,6-8H2,1H3,(H5-,23,24,26,27,29,33,34,36,37)/p+1.

What are the key properties of 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[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?

3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[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 587.62 g/mol, XLogP of -1.58, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[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 74062924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).