(6S,7R)-3-[(Z)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H21N5O5S2 — CID 67729884

About (6S,7R)-3-[(Z)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-[(Z)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67729884) has the molecular formula C20H21N5O5S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is (6S,7R)-3-[(Z)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-[(Z)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 67729884
• Molecular Formula: C20H21N5O5S2
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.10
• IUPAC Name: (6S,7R)-3-[(Z)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\Sc3ccc4nccn4n3)CS[C@@H]12
• InChI: InChI=1S/C20H21N5O5S2/c1-20(2,3)30-19(29)22-14-16(26)25-15(18(27)28)11(10-32-17(14)25)6-9-31-13-5-4-12-21-7-8-24(12)23-13/h4-9,14,17H,10H2,1-3H3,(H,22,29)(H,27,28)/b9-6-/t14-,17+/m1/s1
• InChIKey: YAZBZNRMLOMJRP-INOXOVODSA-N
• XLogP: 2.48
• TPSA: 126.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-[(Z)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-[(Z)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67729884) is (6S,7R)-3-[(Z)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-3-[(Z)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-[(Z)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\Sc3ccc4nccn4n3)CS[C@@H]12.

What is the InChIKey of (6S,7R)-3-[(Z)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YAZBZNRMLOMJRP-INOXOVODSA-N. The full InChI is InChI=1S/C20H21N5O5S2/c1-20(2,3)30-19(29)22-14-16(26)25-15(18(27)28)11(10-32-17(14)25)6-9-31-13-5-4-12-21-7-8-24(12)23-13/h4-9,14,17H,10H2,1-3H3,(H,22,29)(H,27,28)/b9-6-/t14-,17+/m1/s1.

What are the key properties of (6S,7R)-3-[(Z)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-3-[(Z)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 475.55 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-[(Z)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67729884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).