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

C42H36N14Na2O14S4 — CID 173450351

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

disodium bis((6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) (PubChem CID 173450351) has the molecular formula C42H36N14Na2O14S4 and a molecular weight of 1135.08 g/mol. Its IUPAC name is disodium bis((6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate).

Molecular Properties

• Compound Name: disodium bis((6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
• PubChem CID: 173450351
• Molecular Formula: C42H36N14Na2O14S4
• Molecular Weight: 1135.08 g/mol
• Exact Mass: 1134.12
• IUPAC Name: disodium bis((6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-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(C)c(=O)n4n3)CS[C@@H]12)c1ccco1.CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3ccc4nn(C)c(=O)n4n3)CS[C@@H]12)c1ccco1.[Na+].[Na+]
• InChI: InChI=1S/2C21H19N7O7S2.2Na/c2*1-26-21(33)28-12(23-26)5-6-13(24-28)36-8-10-9-37-19-15(18(30)27(19)16(10)20(31)32)22-17(29)14(25-34-2)11-4-3-7-35-11;;/h2*3-7,15,19H,8-9H2,1-2H3,(H,22,29)(H,31,32);;/q;;2*+1/p-2/b2*25-14-;;/t2*15?,19-;;/m00../s1
• InChIKey: PCVIDRUONNIRLS-IITOLWTLSA-L
• XLogP: -8.86
• TPSA: 352.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.08
LogP ≤ 5	-8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

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

The IUPAC name of disodium bis((6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) (CID 173450351) is disodium bis((6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate).

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

The canonical SMILES for disodium bis((6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-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(C)c(=O)n4n3)CS[C@@H]12)c1ccco1.CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3ccc4nn(C)c(=O)n4n3)CS[C@@H]12)c1ccco1.[Na+].[Na+].

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

The InChIKey is PCVIDRUONNIRLS-IITOLWTLSA-L. The full InChI is InChI=1S/2C21H19N7O7S2.2Na/c2*1-26-21(33)28-12(23-26)5-6-13(24-28)36-8-10-9-37-19-15(18(30)27(19)16(10)20(31)32)22-17(29)14(25-34-2)11-4-3-7-35-11;;/h2*3-7,15,19H,8-9H2,1-2H3,(H,22,29)(H,31,32);;/q;;2*+1/p-2/b2*25-14-;;/t2*15?,19-;;/m00../s1.

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

disodium bis((6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) has a molecular weight of 1135.08 g/mol, XLogP of -8.86, 16 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis((6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) is sourced from PubChem (CID 173450351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).