(6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H17N7O9S2 — CID 22809043

About (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22809043) has the molecular formula C19H17N7O9S2 and a molecular weight of 551.52 g/mol. Its IUPAC name is (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22809043
• Molecular Formula: C19H17N7O9S2
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.05
• IUPAC Name: (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)CC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3[N+](=O)[O-])[C@@H]2SC1
• InChI: InChI=1S/C19H17N7O9S2/c27-11(28)5-10(37-19-21-23-24-22-19)8-6-36-17-12(16(31)25(17)13(8)18(32)33)20-15(30)14(29)7-3-1-2-4-9(7)26(34)35/h1-4,10,12,14,17,29H,5-6H2,(H,20,30)(H,27,28)(H,32,33)(H,21,22,23,24)/t10?,12?,14?,17-/m0/s1
• InChIKey: FNNGTGIDQGWHSI-JQJNJVKFSA-N
• XLogP: -0.48
• TPSA: 241.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22809043) is (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-nitrophenyl)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-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)CC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3[N+](=O)[O-])[C@@H]2SC1.

What is the InChIKey of (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FNNGTGIDQGWHSI-JQJNJVKFSA-N. The full InChI is InChI=1S/C19H17N7O9S2/c27-11(28)5-10(37-19-21-23-24-22-19)8-6-36-17-12(16(31)25(17)13(8)18(32)33)20-15(30)14(29)7-3-1-2-4-9(7)26(34)35/h1-4,10,12,14,17,29H,5-6H2,(H,20,30)(H,27,28)(H,32,33)(H,21,22,23,24)/t10?,12?,14?,17-/m0/s1.

What are the key properties of (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 551.52 g/mol, XLogP of -0.48, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22809043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).