(6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-5,8-dioxo-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H24N8O8S3 — CID 88694673

About (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-5,8-dioxo-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-5,8-dioxo-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88694673) has the molecular formula C24H24N8O8S3 and a molecular weight of 648.71 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-5,8-dioxo-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-5,8-dioxo-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88694673
• Molecular Formula: C24H24N8O8S3
• Molecular Weight: 648.71 g/mol
• Exact Mass: 648.09
• IUPAC Name: (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-5,8-dioxo-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ccc4nncn4n3)CS(=O)[C@H]12)c1cscn1
• InChI: InChI=1S/C24H24N8O8S3/c1-24(2,3)40-16(33)6-39-30-17(13-8-41-11-25-13)20(34)27-18-21(35)32-19(23(36)37)12(9-43(38)22(18)32)7-42-15-5-4-14-28-26-10-31(14)29-15/h4-5,8,10-11,18,22H,6-7,9H2,1-3H3,(H,27,34)(H,36,37)/b30-17-/t18?,22-,43?/m1/s1
• InChIKey: CLYUPJXFMWTNDF-NTNCQKDYSA-N
• XLogP: 0.19
• TPSA: 207.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-5,8-dioxo-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-5,8-dioxo-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88694673) is (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-5,8-dioxo-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-5,8-dioxo-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-5,8-dioxo-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ccc4nncn4n3)CS(=O)[C@H]12)c1cscn1.

What is the InChIKey of (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-5,8-dioxo-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CLYUPJXFMWTNDF-NTNCQKDYSA-N. The full InChI is InChI=1S/C24H24N8O8S3/c1-24(2,3)40-16(33)6-39-30-17(13-8-41-11-25-13)20(34)27-18-21(35)32-19(23(36)37)12(9-43(38)22(18)32)7-42-15-5-4-14-28-26-10-31(14)29-15/h4-5,8,10-11,18,22H,6-7,9H2,1-3H3,(H,27,34)(H,36,37)/b30-17-/t18?,22-,43?/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-5,8-dioxo-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-5,8-dioxo-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 648.71 g/mol, XLogP of 0.19, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-5,8-dioxo-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88694673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).