[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6R)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-4-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H18N6O8S2 — CID 54044332

About [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6R)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-4-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6R)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-4-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54044332) has the molecular formula C20H18N6O8S2 and a molecular weight of 534.53 g/mol. Its IUPAC name is [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6R)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-4-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6R)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-4-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54044332
• Molecular Formula: C20H18N6O8S2
• Molecular Weight: 534.53 g/mol
• Exact Mass: 534.06
• IUPAC Name: [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6R)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-4-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=C1S[C@@H]2CC(=O)N2C(C(=O)ONC(=O)C(=NOC)c2ccco2)=C1CSc1n[nH]c(=O)c(=O)n1C
• InChI: InChI=1S/C20H18N6O8S2/c1-9-10(8-35-20-22-21-17(29)18(30)25(20)2)15(26-12(27)7-13(26)36-9)19(31)34-24-16(28)14(23-32-3)11-5-4-6-33-11/h4-6,13H,1,7-8H2,2-3H3,(H,21,29)(H,24,28)/t13-/m1/s1
• InChIKey: LOMQCGMYXZYNID-CYBMUJFWSA-N
• XLogP: -0.15
• TPSA: 178.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.53
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6R)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-4-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6R)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-4-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54044332) is [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6R)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-4-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6R)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-4-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6R)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-4-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=C1S[C@@H]2CC(=O)N2C(C(=O)ONC(=O)C(=NOC)c2ccco2)=C1CSc1n[nH]c(=O)c(=O)n1C.

What is the InChIKey of [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6R)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-4-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LOMQCGMYXZYNID-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18N6O8S2/c1-9-10(8-35-20-22-21-17(29)18(30)25(20)2)15(26-12(27)7-13(26)36-9)19(31)34-24-16(28)14(23-32-3)11-5-4-6-33-11/h4-6,13H,1,7-8H2,2-3H3,(H,21,29)(H,24,28)/t13-/m1/s1.

What are the key properties of [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6R)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-4-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6R)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-4-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 534.53 g/mol, XLogP of -0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6R)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-4-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54044332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).