(6R)-7-[[(2Z)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H18N6O6S3 — CID 88703159

About (6R)-7-[[(2Z)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88703159) has the molecular formula C17H18N6O6S3 and a molecular weight of 498.57 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88703159
• Molecular Formula: C17H18N6O6S3
• Molecular Weight: 498.57 g/mol
• Exact Mass: 498.04
• IUPAC Name: (6R)-7-[[(2Z)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@H]12)C1=CSCCO1
• InChI: InChI=1S/C17H18N6O6S3/c1-28-21-11(9-7-30-3-2-29-9)14(24)19-12-15(25)23-13(17(26)27)8(6-32-16(12)23)5-31-10-4-18-22-20-10/h4,7,12,16H,2-3,5-6H2,1H3,(H,19,24)(H,26,27)(H,18,20,22)/b21-11-/t12?,16-/m1/s1
• InChIKey: OSWBQLZYTQAQFY-AOVPURRHSA-N
• XLogP: 0.24
• TPSA: 159.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2Z)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88703159) is (6R)-7-[[(2Z)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@H]12)C1=CSCCO1.

What is the InChIKey of (6R)-7-[[(2Z)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OSWBQLZYTQAQFY-AOVPURRHSA-N. The full InChI is InChI=1S/C17H18N6O6S3/c1-28-21-11(9-7-30-3-2-29-9)14(24)19-12-15(25)23-13(17(26)27)8(6-32-16(12)23)5-31-10-4-18-22-20-10/h4,7,12,16H,2-3,5-6H2,1H3,(H,19,24)(H,26,27)(H,18,20,22)/b21-11-/t12?,16-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2Z)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 498.57 g/mol, XLogP of 0.24, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88703159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).