(6S,7S)-7-[[2-[3-(cyanomethylsulfonyloxy)-1,2-oxazol-5-yl]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H18N8O9S3 — CID 57169171

About (6S,7S)-7-[[2-[3-(cyanomethylsulfonyloxy)-1,2-oxazol-5-yl]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[[2-[3-(cyanomethylsulfonyloxy)-1,2-oxazol-5-yl]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57169171) has the molecular formula C18H18N8O9S3 and a molecular weight of 586.59 g/mol. Its IUPAC name is (6S,7S)-7-[[2-[3-(cyanomethylsulfonyloxy)-1,2-oxazol-5-yl]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[[2-[3-(cyanomethylsulfonyloxy)-1,2-oxazol-5-yl]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57169171
• Molecular Formula: C18H18N8O9S3
• Molecular Weight: 586.59 g/mol
• Exact Mass: 586.04
• IUPAC Name: (6S,7S)-7-[[2-[3-(cyanomethylsulfonyloxy)-1,2-oxazol-5-yl]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)Cc2cc(OS(=O)(=O)CC#N)no2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21
• InChI: InChI=1S/C18H18N8O9S3/c1-25-17(21-23-24-25)37-8-9-7-36-16-18(33-2,15(30)26(16)13(9)14(28)29)20-11(27)5-10-6-12(22-34-10)35-38(31,32)4-3-19/h6,16H,4-5,7-8H2,1-2H3,(H,20,27)(H,28,29)/t16-,18-/m0/s1
• InChIKey: KIZXSVIHLSVXFZ-WMZOPIPTSA-N
• XLogP: -1.52
• TPSA: 232.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.59
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[[2-[3-(cyanomethylsulfonyloxy)-1,2-oxazol-5-yl]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[[2-[3-(cyanomethylsulfonyloxy)-1,2-oxazol-5-yl]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57169171) is (6S,7S)-7-[[2-[3-(cyanomethylsulfonyloxy)-1,2-oxazol-5-yl]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-[[2-[3-(cyanomethylsulfonyloxy)-1,2-oxazol-5-yl]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-[[2-[3-(cyanomethylsulfonyloxy)-1,2-oxazol-5-yl]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)Cc2cc(OS(=O)(=O)CC#N)no2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21.

What is the InChIKey of (6S,7S)-7-[[2-[3-(cyanomethylsulfonyloxy)-1,2-oxazol-5-yl]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KIZXSVIHLSVXFZ-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H18N8O9S3/c1-25-17(21-23-24-25)37-8-9-7-36-16-18(33-2,15(30)26(16)13(9)14(28)29)20-11(27)5-10-6-12(22-34-10)35-38(31,32)4-3-19/h6,16H,4-5,7-8H2,1-2H3,(H,20,27)(H,28,29)/t16-,18-/m0/s1.

What are the key properties of (6S,7S)-7-[[2-[3-(cyanomethylsulfonyloxy)-1,2-oxazol-5-yl]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-[[2-[3-(cyanomethylsulfonyloxy)-1,2-oxazol-5-yl]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 586.59 g/mol, XLogP of -1.52, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[2-[3-(cyanomethylsulfonyloxy)-1,2-oxazol-5-yl]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57169171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).