(6R)-7-[[(2E)-2-hydroxyimino-2-(3-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H15N5O6S3 — CID 88720759

About (6R)-7-[[(2E)-2-hydroxyimino-2-(3-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2E)-2-hydroxyimino-2-(3-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88720759) has the molecular formula C18H15N5O6S3 and a molecular weight of 493.55 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-hydroxyimino-2-(3-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2E)-2-hydroxyimino-2-(3-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88720759
• Molecular Formula: C18H15N5O6S3
• Molecular Weight: 493.55 g/mol
• Exact Mass: 493.02
• IUPAC Name: (6R)-7-[[(2E)-2-hydroxyimino-2-(3-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(CSc2nncs2)CS[C@@H]2C(NC(=O)/C(=N/O)c3cccc(O)c3)C(=O)N12
• InChI: InChI=1S/C18H15N5O6S3/c24-10-3-1-2-8(4-10)11(22-29)14(25)20-12-15(26)23-13(17(27)28)9(5-30-16(12)23)6-31-18-21-19-7-32-18/h1-4,7,12,16,24,29H,5-6H2,(H,20,25)(H,27,28)/b22-11+/t12?,16-/m1/s1
• InChIKey: HLMMLSLTGSVYBX-NHFHAYJZSA-N
• XLogP: 0.95
• TPSA: 165.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.55
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2E)-2-hydroxyimino-2-(3-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2E)-2-hydroxyimino-2-(3-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88720759) is (6R)-7-[[(2E)-2-hydroxyimino-2-(3-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2E)-2-hydroxyimino-2-(3-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2E)-2-hydroxyimino-2-(3-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(CSc2nncs2)CS[C@@H]2C(NC(=O)/C(=N/O)c3cccc(O)c3)C(=O)N12.

What is the InChIKey of (6R)-7-[[(2E)-2-hydroxyimino-2-(3-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HLMMLSLTGSVYBX-NHFHAYJZSA-N. The full InChI is InChI=1S/C18H15N5O6S3/c24-10-3-1-2-8(4-10)11(22-29)14(25)20-12-15(26)23-13(17(27)28)9(5-30-16(12)23)6-31-18-21-19-7-32-18/h1-4,7,12,16,24,29H,5-6H2,(H,20,25)(H,27,28)/b22-11+/t12?,16-/m1/s1.

What are the key properties of (6R)-7-[[(2E)-2-hydroxyimino-2-(3-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2E)-2-hydroxyimino-2-(3-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 493.55 g/mol, XLogP of 0.95, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-hydroxyimino-2-(3-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88720759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).