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

C21H18F3N10O6S2+ — CID 139654975

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

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139654975) has the molecular formula C21H18F3N10O6S2+ and a molecular weight of 627.57 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139654975
• Molecular Formula: C21H18F3N10O6S2+
• Molecular Weight: 627.57 g/mol
• Exact Mass: 627.08
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/OCC(F)(F)F)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[n+]4cc(NC=O)n5ncccc54)CS[C@H]23)ns1
• InChI: InChI=1S/C21H17F3N10O6S2/c22-21(23,24)7-40-30-12(15-29-20(25)42-31-15)16(36)28-13-17(37)33-14(19(38)39)9(6-41-18(13)33)4-32-5-10(26-8-35)34-11(32)2-1-3-27-34/h1-3,5,8,13,18H,4,6-7H2,(H4-,25,26,27,28,29,31,35,36,38,39)/p+1/b30-12-/t13-,18-/m1/s1
• InChIKey: VXYYWWBVJBRJTQ-XXWSSQRBSA-O
• XLogP: -0.65
• TPSA: 210.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.57
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139654975) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/OCC(F)(F)F)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[n+]4cc(NC=O)n5ncccc54)CS[C@H]23)ns1.

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

The InChIKey is VXYYWWBVJBRJTQ-XXWSSQRBSA-O. The full InChI is InChI=1S/C21H17F3N10O6S2/c22-21(23,24)7-40-30-12(15-29-20(25)42-31-15)16(36)28-13-17(37)33-14(19(38)39)9(6-41-18(13)33)4-32-5-10(26-8-35)34-11(32)2-1-3-27-34/h1-3,5,8,13,18H,4,6-7H2,(H4-,25,26,27,28,29,31,35,36,38,39)/p+1/b30-12-/t13-,18-/m1/s1.

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

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 627.57 g/mol, XLogP of -0.65, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(3-formamidoimidazo[1,2-b]pyridazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139654975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).