(4S,6R)-4-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-imidazo[1,2-b]pyridazin-1-ium-1-ylprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H24N8O9S2 — CID 172945092

About (4S,6R)-4-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-imidazo[1,2-b]pyridazin-1-ium-1-ylprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4S,6R)-4-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-imidazo[1,2-b]pyridazin-1-ium-1-ylprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172945092) has the molecular formula C29H24N8O9S2 and a molecular weight of 692.69 g/mol. Its IUPAC name is (4S,6R)-4-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-imidazo[1,2-b]pyridazin-1-ium-1-ylprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4S,6R)-4-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-imidazo[1,2-b]pyridazin-1-ium-1-ylprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172945092
• Molecular Formula: C29H24N8O9S2
• Molecular Weight: 692.69 g/mol
• Exact Mass: 692.11
• IUPAC Name: (4S,6R)-4-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-imidazo[1,2-b]pyridazin-1-ium-1-ylprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(C(O/N=C\C(=O)N[C@H]2S[C@@H]3CC(=O)N3C(C(=O)[O-])=C2/C=C/C[n+]2ccn3ncccc32)(C(=O)O)c2ccc(O)c(O)c2)cs1
• InChI: InChI=1S/C29H24N8O9S2/c30-28-33-19(14-47-28)29(27(44)45,15-5-6-17(38)18(39)11-15)46-32-13-20(40)34-25-16(24(26(42)43)37-22(41)12-23(37)48-25)3-2-8-35-9-10-36-21(35)4-1-7-31-36/h1-7,9-11,13-14,23,25,31H,8,12H2,(H5,30,33,34,40,42,43,44,45)/b3-2+,32-13-/t23-,25+,29?/m1/s1
• InChIKey: SZEUEJMZBAEUPL-FGMMKWFDSA-N
• XLogP: -0.59
• TPSA: 248.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.69
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 (4S,6R)-4-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-imidazo[1,2-b]pyridazin-1-ium-1-ylprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4S,6R)-4-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-imidazo[1,2-b]pyridazin-1-ium-1-ylprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172945092) is (4S,6R)-4-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-imidazo[1,2-b]pyridazin-1-ium-1-ylprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4S,6R)-4-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-imidazo[1,2-b]pyridazin-1-ium-1-ylprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4S,6R)-4-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-imidazo[1,2-b]pyridazin-1-ium-1-ylprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(C(O/N=C\C(=O)N[C@H]2S[C@@H]3CC(=O)N3C(C(=O)[O-])=C2/C=C/C[n+]2ccn3ncccc32)(C(=O)O)c2ccc(O)c(O)c2)cs1.

What is the InChIKey of (4S,6R)-4-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-imidazo[1,2-b]pyridazin-1-ium-1-ylprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SZEUEJMZBAEUPL-FGMMKWFDSA-N. The full InChI is InChI=1S/C29H24N8O9S2/c30-28-33-19(14-47-28)29(27(44)45,15-5-6-17(38)18(39)11-15)46-32-13-20(40)34-25-16(24(26(42)43)37-22(41)12-23(37)48-25)3-2-8-35-9-10-36-21(35)4-1-7-31-36/h1-7,9-11,13-14,23,25,31H,8,12H2,(H5,30,33,34,40,42,43,44,45)/b3-2+,32-13-/t23-,25+,29?/m1/s1.

What are the key properties of (4S,6R)-4-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-imidazo[1,2-b]pyridazin-1-ium-1-ylprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4S,6R)-4-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-imidazo[1,2-b]pyridazin-1-ium-1-ylprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 692.69 g/mol, XLogP of -0.59, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R)-4-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-imidazo[1,2-b]pyridazin-1-ium-1-ylprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172945092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).