7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methyliminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H28N10O5S2 — CID 23521368

About 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methyliminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methyliminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23521368) has the molecular formula C24H28N10O5S2 and a molecular weight of 600.69 g/mol. Its IUPAC name is 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methyliminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methyliminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 23521368
• Molecular Formula: C24H28N10O5S2
• Molecular Weight: 600.69 g/mol
• Exact Mass: 600.17
• IUPAC Name: 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methyliminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ncn4CCCNCCO)CSC12)c1nsc(N)n1
• InChI: InChI=1S/C24H28N10O5S2/c1-26-15(18-30-24(25)41-31-18)20(36)29-16-21(37)34-17(23(38)39)13(11-40-22(16)34)10-32-7-2-4-14-19(32)28-12-33(14)8-3-5-27-6-9-35/h2,4,7,12,16,22,27,35H,3,5-6,8-11H2,1H3,(H3-,25,29,30,31,36,38,39)/b26-15+
• InChIKey: AYMURFWXLMUUKA-CVKSISIWSA-N
• XLogP: -2.75
• TPSA: 207.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	-2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methyliminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methyliminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23521368) is 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methyliminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methyliminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methyliminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ncn4CCCNCCO)CSC12)c1nsc(N)n1.

What is the InChIKey of 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methyliminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is AYMURFWXLMUUKA-CVKSISIWSA-N. The full InChI is InChI=1S/C24H28N10O5S2/c1-26-15(18-30-24(25)41-31-18)20(36)29-16-21(37)34-17(23(38)39)13(11-40-22(16)34)10-32-7-2-4-14-19(32)28-12-33(14)8-3-5-27-6-9-35/h2,4,7,12,16,22,27,35H,3,5-6,8-11H2,1H3,(H3-,25,29,30,31,36,38,39)/b26-15+.

What are the key properties of 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methyliminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methyliminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 600.69 g/mol, XLogP of -2.75, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methyliminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23521368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).