(6R,7R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)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

C16H15BrN6O8S2 — CID 173400727

About (6R,7R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)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-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)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 173400727) has the molecular formula C16H15BrN6O8S2 and a molecular weight of 563.37 g/mol. Its IUPAC name is (6R,7R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)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-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)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: 173400727
• Molecular Formula: C16H15BrN6O8S2
• Molecular Weight: 563.37 g/mol
• Exact Mass: 561.96
• IUPAC Name: (6R,7R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)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: Cn1[nH]c(=O)c(=O)nc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N=O)=C(O)CBr)[C@H]2SC1
• InChI: InChI=1S/C16H15BrN6O8S2/c1-22-16(19-11(26)12(27)20-22)33-4-5-3-32-14-8(13(28)23(14)9(5)15(29)30)18-10(25)7(21-31)6(24)2-17/h8,14,24H,2-4H2,1H3,(H,18,25)(H,20,27)(H,29,30)/t8-,14-/m1/s1
• InChIKey: CDDPHMSIJWEOEB-XLKFXECMSA-N
• XLogP: -0.77
• TPSA: 204.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.37
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)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-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)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 173400727) is (6R,7R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)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-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)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-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)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 Cn1[nH]c(=O)c(=O)nc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N=O)=C(O)CBr)[C@H]2SC1.

What is the InChIKey of (6R,7R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)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 CDDPHMSIJWEOEB-XLKFXECMSA-N. The full InChI is InChI=1S/C16H15BrN6O8S2/c1-22-16(19-11(26)12(27)20-22)33-4-5-3-32-14-8(13(28)23(14)9(5)15(29)30)18-10(25)7(21-31)6(24)2-17/h8,14,24H,2-4H2,1H3,(H,18,25)(H,20,27)(H,29,30)/t8-,14-/m1/s1.

What are the key properties of (6R,7R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)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-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)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 563.37 g/mol, XLogP of -0.77, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)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 173400727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).