(6S)-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(2-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H22N6O8S2 — CID 22805199

About (6S)-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(2-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(2-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22805199) has the molecular formula C24H22N6O8S2 and a molecular weight of 586.61 g/mol. Its IUPAC name is (6S)-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(2-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(2-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22805199
• Molecular Formula: C24H22N6O8S2
• Molecular Weight: 586.61 g/mol
• Exact Mass: 586.09
• IUPAC Name: (6S)-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(2-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1ccccc1C(O)C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ccc4nn(CC(=O)O)c(=O)n4n3)CS[C@@H]12
• InChI: InChI=1S/C24H22N6O8S2/c1-11-4-2-3-5-13(11)19(33)20(34)25-17-21(35)29-18(23(36)37)12(10-40-22(17)29)9-39-15-7-6-14-26-28(8-16(31)32)24(38)30(14)27-15/h2-7,17,19,22,33H,8-10H2,1H3,(H,25,34)(H,31,32)(H,36,37)/t17?,19?,22-/m0/s1
• InChIKey: CWXXQCGOWWSQHC-FQVRHNBASA-N
• XLogP: -0.15
• TPSA: 196.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.61
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(2-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(2-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22805199) is (6S)-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(2-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(2-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(2-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1ccccc1C(O)C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ccc4nn(CC(=O)O)c(=O)n4n3)CS[C@@H]12.

What is the InChIKey of (6S)-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(2-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CWXXQCGOWWSQHC-FQVRHNBASA-N. The full InChI is InChI=1S/C24H22N6O8S2/c1-11-4-2-3-5-13(11)19(33)20(34)25-17-21(35)29-18(23(36)37)12(10-40-22(17)29)9-39-15-7-6-14-26-28(8-16(31)32)24(38)30(14)27-15/h2-7,17,19,22,33H,8-10H2,1H3,(H,25,34)(H,31,32)(H,36,37)/t17?,19?,22-/m0/s1.

What are the key properties of (6S)-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(2-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(2-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 586.61 g/mol, XLogP of -0.15, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[[2-(carboxymethyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(2-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22805199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).