(6S)-3-[3-carboxy-1-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propyl]-7-[[2-(2-fluorophenyl)-2-hydroxyacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H21FN6O8S2 — CID 22805192

About (6S)-3-[3-carboxy-1-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propyl]-7-[[2-(2-fluorophenyl)-2-hydroxyacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[3-carboxy-1-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propyl]-7-[[2-(2-fluorophenyl)-2-hydroxyacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22805192) has the molecular formula C24H21FN6O8S2 and a molecular weight of 604.60 g/mol. Its IUPAC name is (6S)-3-[3-carboxy-1-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propyl]-7-[[2-(2-fluorophenyl)-2-hydroxyacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[3-carboxy-1-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propyl]-7-[[2-(2-fluorophenyl)-2-hydroxyacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22805192
• Molecular Formula: C24H21FN6O8S2
• Molecular Weight: 604.60 g/mol
• Exact Mass: 604.08
• IUPAC Name: (6S)-3-[3-carboxy-1-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propyl]-7-[[2-(2-fluorophenyl)-2-hydroxyacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)CCC(Sc1ccc2n[nH]c(=O)n2n1)C1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3F)[C@@H]2SC1
• InChI: InChI=1S/C24H21FN6O8S2/c25-12-4-2-1-3-10(12)19(34)20(35)26-17-21(36)30-18(23(37)38)11(9-40-22(17)30)13(5-8-16(32)33)41-15-7-6-14-27-28-24(39)31(14)29-15/h1-4,6-7,13,17,19,22,34H,5,8-9H2,(H,26,35)(H,28,39)(H,32,33)(H,37,38)/t13?,17?,19?,22-/m0/s1
• InChIKey: YSBGWYPMBBPVPN-SRRIRGKJSA-N
• XLogP: 0.35
• TPSA: 207.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[3-carboxy-1-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propyl]-7-[[2-(2-fluorophenyl)-2-hydroxyacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[3-carboxy-1-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propyl]-7-[[2-(2-fluorophenyl)-2-hydroxyacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22805192) is (6S)-3-[3-carboxy-1-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propyl]-7-[[2-(2-fluorophenyl)-2-hydroxyacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[3-carboxy-1-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propyl]-7-[[2-(2-fluorophenyl)-2-hydroxyacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[3-carboxy-1-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propyl]-7-[[2-(2-fluorophenyl)-2-hydroxyacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)CCC(Sc1ccc2n[nH]c(=O)n2n1)C1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3F)[C@@H]2SC1.

What is the InChIKey of (6S)-3-[3-carboxy-1-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propyl]-7-[[2-(2-fluorophenyl)-2-hydroxyacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YSBGWYPMBBPVPN-SRRIRGKJSA-N. The full InChI is InChI=1S/C24H21FN6O8S2/c25-12-4-2-1-3-10(12)19(34)20(35)26-17-21(36)30-18(23(37)38)11(9-40-22(17)30)13(5-8-16(32)33)41-15-7-6-14-27-28-24(39)31(14)29-15/h1-4,6-7,13,17,19,22,34H,5,8-9H2,(H,26,35)(H,28,39)(H,32,33)(H,37,38)/t13?,17?,19?,22-/m0/s1.

What are the key properties of (6S)-3-[3-carboxy-1-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propyl]-7-[[2-(2-fluorophenyl)-2-hydroxyacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[3-carboxy-1-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propyl]-7-[[2-(2-fluorophenyl)-2-hydroxyacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 604.60 g/mol, XLogP of 0.35, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[3-carboxy-1-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propyl]-7-[[2-(2-fluorophenyl)-2-hydroxyacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22805192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).