(6S)-3-[(6-bromopyridazin-3-yl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H18BrN5O4S2 — CID 22794694

About (6S)-3-[(6-bromopyridazin-3-yl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[(6-bromopyridazin-3-yl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22794694) has the molecular formula C16H18BrN5O4S2 and a molecular weight of 488.39 g/mol. Its IUPAC name is (6S)-3-[(6-bromopyridazin-3-yl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[(6-bromopyridazin-3-yl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22794694
• Molecular Formula: C16H18BrN5O4S2
• Molecular Weight: 488.39 g/mol
• Exact Mass: 487.00
• IUPAC Name: (6S)-3-[(6-bromopyridazin-3-yl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCNC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ccc(Br)nn3)CS[C@@H]12
• InChI: InChI=1S/C16H18BrN5O4S2/c1-2-5-18-16(26)19-11-13(23)22-12(15(24)25)8(7-28-14(11)22)6-27-10-4-3-9(17)20-21-10/h3-4,11,14H,2,5-7H2,1H3,(H,24,25)(H2,18,19,26)/t11?,14-/m0/s1
• InChIKey: MJKMLWXZAMNGFP-IAXJKZSUSA-N
• XLogP: 1.66
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.39
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(6-bromopyridazin-3-yl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[(6-bromopyridazin-3-yl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22794694) is (6S)-3-[(6-bromopyridazin-3-yl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[(6-bromopyridazin-3-yl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[(6-bromopyridazin-3-yl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCNC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ccc(Br)nn3)CS[C@@H]12.

What is the InChIKey of (6S)-3-[(6-bromopyridazin-3-yl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MJKMLWXZAMNGFP-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H18BrN5O4S2/c1-2-5-18-16(26)19-11-13(23)22-12(15(24)25)8(7-28-14(11)22)6-27-10-4-3-9(17)20-21-10/h3-4,11,14H,2,5-7H2,1H3,(H,24,25)(H2,18,19,26)/t11?,14-/m0/s1.

What are the key properties of (6S)-3-[(6-bromopyridazin-3-yl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[(6-bromopyridazin-3-yl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 488.39 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(6-bromopyridazin-3-yl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22794694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).