(6S)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H18N4O10S3 — CID 22798892

About (6S)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22798892) has the molecular formula C19H18N4O10S3 and a molecular weight of 558.57 g/mol. Its IUPAC name is (6S)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22798892
• Molecular Formula: C19H18N4O10S3
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.02
• IUPAC Name: (6S)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(CSc2nnc(CS(=O)(=O)O)o2)CS[C@H]2C(NC(=O)C(O)c3ccc(O)cc3)C(=O)N12
• InChI: InChI=1S/C19H18N4O10S3/c24-10-3-1-8(2-4-10)14(25)15(26)20-12-16(27)23-13(18(28)29)9(5-34-17(12)23)6-35-19-22-21-11(33-19)7-36(30,31)32/h1-4,12,14,17,24-25H,5-7H2,(H,20,26)(H,28,29)(H,30,31,32)/t12?,14?,17-/m0/s1
• InChIKey: VEYHMMZESMVJHJ-AJUCZRQESA-N
• XLogP: -0.27
• TPSA: 220.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22798892) is (6S)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(CSc2nnc(CS(=O)(=O)O)o2)CS[C@H]2C(NC(=O)C(O)c3ccc(O)cc3)C(=O)N12.

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

The InChIKey is VEYHMMZESMVJHJ-AJUCZRQESA-N. The full InChI is InChI=1S/C19H18N4O10S3/c24-10-3-1-8(2-4-10)14(25)15(26)20-12-16(27)23-13(18(28)29)9(5-34-17(12)23)6-35-19-22-21-11(33-19)7-36(30,31)32/h1-4,12,14,17,24-25H,5-7H2,(H,20,26)(H,28,29)(H,30,31,32)/t12?,14?,17-/m0/s1.

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

(6S)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 558.57 g/mol, XLogP of -0.27, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22798892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).