(6R,7R)-3-[[6-[2-(1-aminoethylideneamino)ethylamino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H29N11O5S2 — CID 139685818

About (6R,7R)-3-[[6-[2-(1-aminoethylideneamino)ethylamino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-3-[[6-[2-(1-aminoethylideneamino)ethylamino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139685818) has the molecular formula C25H29N11O5S2 and a molecular weight of 627.71 g/mol. Its IUPAC name is (6R,7R)-3-[[6-[2-(1-aminoethylideneamino)ethylamino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-3-[[6-[2-(1-aminoethylideneamino)ethylamino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139685818
• Molecular Formula: C25H29N11O5S2
• Molecular Weight: 627.71 g/mol
• Exact Mass: 627.18
• IUPAC Name: (6R,7R)-3-[[6-[2-(1-aminoethylideneamino)ethylamino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4nc(NCC/N=C(\C)N)ccc43)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C25H29N11O5S2/c1-3-41-33-18(15-12-43-25(27)30-15)21(37)31-19-22(38)36-20(24(39)40)14(11-42-23(19)36)10-34-8-9-35-17(34)5-4-16(32-35)29-7-6-28-13(2)26/h4-5,8-9,12,19,23H,3,6-7,10-11H2,1-2H3,(H6-,26,27,28,29,30,31,32,37,39,40)/b33-18-/t19-,23-/m1/s1
• InChIKey: YNNMINXSABYGIC-IKDMAFHFSA-N
• XLogP: -1.71
• TPSA: 221.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.71
LogP ≤ 5	-1.71
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': 'imine_2', '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 (6R,7R)-3-[[6-[2-(1-aminoethylideneamino)ethylamino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-3-[[6-[2-(1-aminoethylideneamino)ethylamino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139685818) is (6R,7R)-3-[[6-[2-(1-aminoethylideneamino)ethylamino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-3-[[6-[2-(1-aminoethylideneamino)ethylamino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-3-[[6-[2-(1-aminoethylideneamino)ethylamino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4nc(NCC/N=C(\C)N)ccc43)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R,7R)-3-[[6-[2-(1-aminoethylideneamino)ethylamino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YNNMINXSABYGIC-IKDMAFHFSA-N. The full InChI is InChI=1S/C25H29N11O5S2/c1-3-41-33-18(15-12-43-25(27)30-15)21(37)31-19-22(38)36-20(24(39)40)14(11-42-23(19)36)10-34-8-9-35-17(34)5-4-16(32-35)29-7-6-28-13(2)26/h4-5,8-9,12,19,23H,3,6-7,10-11H2,1-2H3,(H6-,26,27,28,29,30,31,32,37,39,40)/b33-18-/t19-,23-/m1/s1.

What are the key properties of (6R,7R)-3-[[6-[2-(1-aminoethylideneamino)ethylamino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-3-[[6-[2-(1-aminoethylideneamino)ethylamino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 627.71 g/mol, XLogP of -1.71, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[6-[2-(1-aminoethylideneamino)ethylamino]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139685818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).