(6R,7R)-7-[(5-bromo-4-methoxyimino-2-oxopentanoyl)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H19BrN6O8S2 — CID 91540174

About (6R,7R)-7-[(5-bromo-4-methoxyimino-2-oxopentanoyl)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(5-bromo-4-methoxyimino-2-oxopentanoyl)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 91540174) has the molecular formula C18H19BrN6O8S2 and a molecular weight of 591.42 g/mol. Its IUPAC name is (6R,7R)-7-[(5-bromo-4-methoxyimino-2-oxopentanoyl)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[(5-bromo-4-methoxyimino-2-oxopentanoyl)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 91540174
• Molecular Formula: C18H19BrN6O8S2
• Molecular Weight: 591.42 g/mol
• Exact Mass: 589.99
• IUPAC Name: (6R,7R)-7-[(5-bromo-4-methoxyimino-2-oxopentanoyl)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(CBr)CC(=O)C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12
• InChI: InChI=1S/C18H19BrN6O8S2/c1-24-18(21-13(28)14(29)22-24)35-6-7-5-34-16-10(15(30)25(16)11(7)17(31)32)20-12(27)9(26)3-8(4-19)23-33-2/h10,16H,3-6H2,1-2H3,(H,20,27)(H,22,29)(H,31,32)/t10-,16-/m1/s1
• InChIKey: NOIIUEHQIRWOGS-QLJPJBMISA-N
• XLogP: -1.34
• TPSA: 193.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.42
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (6R,7R)-7-[(5-bromo-4-methoxyimino-2-oxopentanoyl)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[(5-bromo-4-methoxyimino-2-oxopentanoyl)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 91540174) is (6R,7R)-7-[(5-bromo-4-methoxyimino-2-oxopentanoyl)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[(5-bromo-4-methoxyimino-2-oxopentanoyl)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[(5-bromo-4-methoxyimino-2-oxopentanoyl)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(CBr)CC(=O)C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12.

What is the InChIKey of (6R,7R)-7-[(5-bromo-4-methoxyimino-2-oxopentanoyl)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NOIIUEHQIRWOGS-QLJPJBMISA-N. The full InChI is InChI=1S/C18H19BrN6O8S2/c1-24-18(21-13(28)14(29)22-24)35-6-7-5-34-16-10(15(30)25(16)11(7)17(31)32)20-12(27)9(26)3-8(4-19)23-33-2/h10,16H,3-6H2,1-2H3,(H,20,27)(H,22,29)(H,31,32)/t10-,16-/m1/s1.

What are the key properties of (6R,7R)-7-[(5-bromo-4-methoxyimino-2-oxopentanoyl)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[(5-bromo-4-methoxyimino-2-oxopentanoyl)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 591.42 g/mol, XLogP of -1.34, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(5-bromo-4-methoxyimino-2-oxopentanoyl)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 91540174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).