(6R,7R)-3-[[6-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H24N11O5S3+ — CID 139685827

About (6R,7R)-3-[[6-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[[6-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139685827) has the molecular formula C22H24N11O5S3+ and a molecular weight of 618.71 g/mol. Its IUPAC name is (6R,7R)-3-[[6-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[6-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139685827
• Molecular Formula: C22H24N11O5S3+
• Molecular Weight: 618.71 g/mol
• Exact Mass: 618.11
• IUPAC Name: (6R,7R)-3-[[6-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccn4nc(SCC/N=C/N)ccc43)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C22H23N11O5S3/c1-38-29-14(17-27-22(24)41-30-17)18(34)26-15-19(35)33-16(21(36)37)11(9-40-20(15)33)8-31-5-6-32-13(31)3-2-12(28-32)39-7-4-25-10-23/h2-3,5-6,10,15,20H,4,7-9H2,1H3,(H5-,23,24,25,26,27,30,34,36,37)/p+1/b29-14-/t15-,20-/m1/s1
• InChIKey: JWVNOECUIJLFFB-IEFPWUBLSA-O
• XLogP: -1.08
• TPSA: 219.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.71
LogP ≤ 5	-1.08
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-(aminomethylideneamino)ethylsulfanyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[6-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139685827) is (6R,7R)-3-[[6-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[[6-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[6-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccn4nc(SCC/N=C/N)ccc43)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of (6R,7R)-3-[[6-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JWVNOECUIJLFFB-IEFPWUBLSA-O. The full InChI is InChI=1S/C22H23N11O5S3/c1-38-29-14(17-27-22(24)41-30-17)18(34)26-15-19(35)33-16(21(36)37)11(9-40-20(15)33)8-31-5-6-32-13(31)3-2-12(28-32)39-7-4-25-10-23/h2-3,5-6,10,15,20H,4,7-9H2,1H3,(H5-,23,24,25,26,27,30,34,36,37)/p+1/b29-14-/t15-,20-/m1/s1.

What are the key properties of (6R,7R)-3-[[6-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[[6-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 618.71 g/mol, XLogP of -1.08, 11 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-(aminomethylideneamino)ethylsulfanyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139685827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).