disodium;(6S)-3-[[2-(carboxylatomethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H17N7Na2O9S2 — CID 88806824

About disodium;(6S)-3-[[2-(carboxylatomethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

disodium;(6S)-3-[[2-(carboxylatomethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88806824) has the molecular formula C22H17N7Na2O9S2 and a molecular weight of 633.53 g/mol. Its IUPAC name is disodium;(6S)-3-[[2-(carboxylatomethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: disodium;(6S)-3-[[2-(carboxylatomethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88806824
• Molecular Formula: C22H17N7Na2O9S2
• Molecular Weight: 633.53 g/mol
• Exact Mass: 633.03
• IUPAC Name: disodium;(6S)-3-[[2-(carboxylatomethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3ccc4nn(CC(=O)[O-])c(=O)n4n3)CS[C@@H]12)c1ccco1.[Na+].[Na+]
• InChI: InChI=1S/C22H19N7O9S2.2Na/c1-37-26-15(11-3-2-6-38-11)18(32)23-16-19(33)28-17(21(34)35)10(9-40-20(16)28)8-39-13-5-4-12-24-27(7-14(30)31)22(36)29(12)25-13;;/h2-6,16,20H,7-9H2,1H3,(H,23,32)(H,30,31)(H,34,35);;/q;2*+1/p-2/b26-15-;;/t16?,20-;;/m0../s1
• InChIKey: HITJYCBVBJDNNJ-XLYSTNGZSA-L
• XLogP: -9.21
• TPSA: 216.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.53
LogP ≤ 5	-9.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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 disodium;(6S)-3-[[2-(carboxylatomethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of disodium;(6S)-3-[[2-(carboxylatomethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88806824) is disodium;(6S)-3-[[2-(carboxylatomethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for disodium;(6S)-3-[[2-(carboxylatomethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for disodium;(6S)-3-[[2-(carboxylatomethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3ccc4nn(CC(=O)[O-])c(=O)n4n3)CS[C@@H]12)c1ccco1.[Na+].[Na+].

What is the InChIKey of disodium;(6S)-3-[[2-(carboxylatomethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HITJYCBVBJDNNJ-XLYSTNGZSA-L. The full InChI is InChI=1S/C22H19N7O9S2.2Na/c1-37-26-15(11-3-2-6-38-11)18(32)23-16-19(33)28-17(21(34)35)10(9-40-20(16)28)8-39-13-5-4-12-24-27(7-14(30)31)22(36)29(12)25-13;;/h2-6,16,20H,7-9H2,1H3,(H,23,32)(H,30,31)(H,34,35);;/q;2*+1/p-2/b26-15-;;/t16?,20-;;/m0../s1.

What are the key properties of disodium;(6S)-3-[[2-(carboxylatomethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

disodium;(6S)-3-[[2-(carboxylatomethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 633.53 g/mol, XLogP of -9.21, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(6S)-3-[[2-(carboxylatomethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88806824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).