(6R,7R)-3-[(E)-2-[1-(2-amino-2-oxoethyl)imidazo[1,2-b]pyridazin-1-ium-6-yl]sulfanylethenyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H27N10O6S3+ — CID 11765033

About (6R,7R)-3-[(E)-2-[1-(2-amino-2-oxoethyl)imidazo[1,2-b]pyridazin-1-ium-6-yl]sulfanylethenyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[(E)-2-[1-(2-amino-2-oxoethyl)imidazo[1,2-b]pyridazin-1-ium-6-yl]sulfanylethenyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 11765033) has the molecular formula C26H27N10O6S3+ and a molecular weight of 671.77 g/mol. Its IUPAC name is (6R,7R)-3-[(E)-2-[1-(2-amino-2-oxoethyl)imidazo[1,2-b]pyridazin-1-ium-6-yl]sulfanylethenyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[(E)-2-[1-(2-amino-2-oxoethyl)imidazo[1,2-b]pyridazin-1-ium-6-yl]sulfanylethenyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 11765033
• Molecular Formula: C26H27N10O6S3+
• Molecular Weight: 671.77 g/mol
• Exact Mass: 671.13
• IUPAC Name: (6R,7R)-3-[(E)-2-[1-(2-amino-2-oxoethyl)imidazo[1,2-b]pyridazin-1-ium-6-yl]sulfanylethenyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)C[n+]1ccn2nc(S/C=C/C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N/OC5CCCC5)c5nsc(N)n5)[C@H]4SC3)ccc21
• InChI: InChI=1S/C26H26N10O6S3/c27-15(37)11-34-8-9-35-17(34)6-5-16(31-35)43-10-7-13-12-44-24-19(23(39)36(24)20(13)25(40)41)29-22(38)18(21-30-26(28)45-33-21)32-42-14-3-1-2-4-14/h5-10,14,19,24H,1-4,11-12H2,(H5-,27,28,29,30,33,37,38,40,41)/p+1/b10-7+,32-18+/t19-,24-/m1/s1
• InChIKey: RRJXWVPXPAJICE-OXVCYVPPSA-O
• XLogP: 0.25
• TPSA: 224.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.77
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 (6R,7R)-3-[(E)-2-[1-(2-amino-2-oxoethyl)imidazo[1,2-b]pyridazin-1-ium-6-yl]sulfanylethenyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[(E)-2-[1-(2-amino-2-oxoethyl)imidazo[1,2-b]pyridazin-1-ium-6-yl]sulfanylethenyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 11765033) is (6R,7R)-3-[(E)-2-[1-(2-amino-2-oxoethyl)imidazo[1,2-b]pyridazin-1-ium-6-yl]sulfanylethenyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]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-[(E)-2-[1-(2-amino-2-oxoethyl)imidazo[1,2-b]pyridazin-1-ium-6-yl]sulfanylethenyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[(E)-2-[1-(2-amino-2-oxoethyl)imidazo[1,2-b]pyridazin-1-ium-6-yl]sulfanylethenyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)C[n+]1ccn2nc(S/C=C/C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N/OC5CCCC5)c5nsc(N)n5)[C@H]4SC3)ccc21.

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

The InChIKey is RRJXWVPXPAJICE-OXVCYVPPSA-O. The full InChI is InChI=1S/C26H26N10O6S3/c27-15(37)11-34-8-9-35-17(34)6-5-16(31-35)43-10-7-13-12-44-24-19(23(39)36(24)20(13)25(40)41)29-22(38)18(21-30-26(28)45-33-21)32-42-14-3-1-2-4-14/h5-10,14,19,24H,1-4,11-12H2,(H5-,27,28,29,30,33,37,38,40,41)/p+1/b10-7+,32-18+/t19-,24-/m1/s1.

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

(6R,7R)-3-[(E)-2-[1-(2-amino-2-oxoethyl)imidazo[1,2-b]pyridazin-1-ium-6-yl]sulfanylethenyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 671.77 g/mol, XLogP of 0.25, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[(E)-2-[1-(2-amino-2-oxoethyl)imidazo[1,2-b]pyridazin-1-ium-6-yl]sulfanylethenyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 11765033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).