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

C24H27N11O6S2 — CID 23521330

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

3-[[1-[2-(2-aminoethylamino)-2-oxoethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2E)-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-carboxylate (PubChem CID 23521330) has the molecular formula C24H27N11O6S2 and a molecular weight of 629.68 g/mol. Its IUPAC name is 3-[[1-[2-(2-aminoethylamino)-2-oxoethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2E)-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-carboxylate.

Molecular Properties

• Compound Name: 3-[[1-[2-(2-aminoethylamino)-2-oxoethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2E)-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-carboxylate
• PubChem CID: 23521330
• Molecular Formula: C24H27N11O6S2
• Molecular Weight: 629.68 g/mol
• Exact Mass: 629.16
• IUPAC Name: 3-[[1-[2-(2-aminoethylamino)-2-oxoethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2E)-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-carboxylate
• SMILES: CCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ncn4CC(=O)NCCN)CSC12)c1nsc(N)n1
• InChI: InChI=1S/C24H27N11O6S2/c1-2-41-31-15(18-30-24(26)43-32-18)20(37)29-16-21(38)35-17(23(39)40)12(10-42-22(16)35)8-33-7-3-4-13-19(33)28-11-34(13)9-14(36)27-6-5-25/h3-4,7,11,16,22H,2,5-6,8-10,25H2,1H3,(H4-,26,27,29,30,32,36,37,39,40)/b31-15+
• InChIKey: RXARWJXVCYFUQX-IBBHUPRXSA-N
• XLogP: -3.32
• TPSA: 239.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.68
LogP ≤ 5	-3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-(2-aminoethylamino)-2-oxoethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2E)-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-carboxylate?

The IUPAC name of 3-[[1-[2-(2-aminoethylamino)-2-oxoethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2E)-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-carboxylate (CID 23521330) is 3-[[1-[2-(2-aminoethylamino)-2-oxoethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2E)-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-carboxylate.

What is the SMILES notation for 3-[[1-[2-(2-aminoethylamino)-2-oxoethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2E)-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-carboxylate?

The canonical SMILES for 3-[[1-[2-(2-aminoethylamino)-2-oxoethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2E)-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-carboxylate is CCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ncn4CC(=O)NCCN)CSC12)c1nsc(N)n1.

What is the InChIKey of 3-[[1-[2-(2-aminoethylamino)-2-oxoethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2E)-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-carboxylate?

The InChIKey is RXARWJXVCYFUQX-IBBHUPRXSA-N. The full InChI is InChI=1S/C24H27N11O6S2/c1-2-41-31-15(18-30-24(26)43-32-18)20(37)29-16-21(38)35-17(23(39)40)12(10-42-22(16)35)8-33-7-3-4-13-19(33)28-11-34(13)9-14(36)27-6-5-25/h3-4,7,11,16,22H,2,5-6,8-10,25H2,1H3,(H4-,26,27,29,30,32,36,37,39,40)/b31-15+.

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

3-[[1-[2-(2-aminoethylamino)-2-oxoethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2E)-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-carboxylate has a molecular weight of 629.68 g/mol, XLogP of -3.32, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[2-(2-aminoethylamino)-2-oxoethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2E)-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-carboxylate is sourced from PubChem (CID 23521330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).