7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1-piperidin-4-ylimidazo[4,5-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H29N10O5S2+ — CID 23521357

About 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1-piperidin-4-ylimidazo[4,5-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1-piperidin-4-ylimidazo[4,5-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 23521357) has the molecular formula C25H29N10O5S2+ and a molecular weight of 613.71 g/mol. Its IUPAC name is 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1-piperidin-4-ylimidazo[4,5-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1-piperidin-4-ylimidazo[4,5-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 23521357
• Molecular Formula: C25H29N10O5S2+
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.18
• IUPAC Name: 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1-piperidin-4-ylimidazo[4,5-b]pyridin-4-ium-4-yl)methyl]-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[n+]3cccc4c3ncn4C3CCNCC3)CSC12)c1nsc(N)n1
• InChI: InChI=1S/C25H28N10O5S2/c1-2-40-31-16(19-30-25(26)42-32-19)21(36)29-17-22(37)35-18(24(38)39)13(11-41-23(17)35)10-33-9-3-4-15-20(33)28-12-34(15)14-5-7-27-8-6-14/h3-4,9,12,14,17,23,27H,2,5-8,10-11H2,1H3,(H3-,26,29,30,32,36,38,39)/p+1/b31-16+
• InChIKey: WVYSWTCFJQEXSH-WCMJOSRZSA-O
• XLogP: -0.14
• TPSA: 193.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	-0.14
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 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1-piperidin-4-ylimidazo[4,5-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1-piperidin-4-ylimidazo[4,5-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 23521357) is 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1-piperidin-4-ylimidazo[4,5-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1-piperidin-4-ylimidazo[4,5-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1-piperidin-4-ylimidazo[4,5-b]pyridin-4-ium-4-yl)methyl]-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[n+]3cccc4c3ncn4C3CCNCC3)CSC12)c1nsc(N)n1.

What is the InChIKey of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1-piperidin-4-ylimidazo[4,5-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WVYSWTCFJQEXSH-WCMJOSRZSA-O. The full InChI is InChI=1S/C25H28N10O5S2/c1-2-40-31-16(19-30-25(26)42-32-19)21(36)29-17-22(37)35-18(24(38)39)13(11-41-23(17)35)10-33-9-3-4-15-20(33)28-12-34(15)14-5-7-27-8-6-14/h3-4,9,12,14,17,23,27H,2,5-8,10-11H2,1H3,(H3-,26,29,30,32,36,38,39)/p+1/b31-16+.

What are the key properties of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1-piperidin-4-ylimidazo[4,5-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1-piperidin-4-ylimidazo[4,5-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 613.71 g/mol, XLogP of -0.14, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1-piperidin-4-ylimidazo[4,5-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 23521357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).