(6S,7S)-7-[[2-(4-cyano-3-oxo-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

C17H16N8O7S2 — CID 56999236

About (6S,7S)-7-[[2-(4-cyano-3-oxo-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-(4-cyano-3-oxo-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 56999236) has the molecular formula C17H16N8O7S2 and a molecular weight of 508.50 g/mol. Its IUPAC name is (6S,7S)-7-[[2-(4-cyano-3-oxo-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-(4-cyano-3-oxo-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: 56999236
• Molecular Formula: C17H16N8O7S2
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.06
• IUPAC Name: (6S,7S)-7-[[2-(4-cyano-3-oxo-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)Cc2o[nH]c(=O)c2C#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21
• InChI: InChI=1S/C17H16N8O7S2/c1-24-16(20-22-23-24)34-6-7-5-33-15-17(31-2,14(30)25(15)11(7)13(28)29)19-10(26)3-9-8(4-18)12(27)21-32-9/h15H,3,5-6H2,1-2H3,(H,19,26)(H,21,27)(H,28,29)/t15-,17-/m0/s1
• InChIKey: HGEKEYSCANKEMA-RDJZCZTQSA-N
• XLogP: -1.59
• TPSA: 209.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[[2-(4-cyano-3-oxo-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-(4-cyano-3-oxo-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 56999236) is (6S,7S)-7-[[2-(4-cyano-3-oxo-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-(4-cyano-3-oxo-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-(4-cyano-3-oxo-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)Cc2o[nH]c(=O)c2C#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21.

What is the InChIKey of (6S,7S)-7-[[2-(4-cyano-3-oxo-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 HGEKEYSCANKEMA-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H16N8O7S2/c1-24-16(20-22-23-24)34-6-7-5-33-15-17(31-2,14(30)25(15)11(7)13(28)29)19-10(26)3-9-8(4-18)12(27)21-32-9/h15H,3,5-6H2,1-2H3,(H,19,26)(H,21,27)(H,28,29)/t15-,17-/m0/s1.

What are the key properties of (6S,7S)-7-[[2-(4-cyano-3-oxo-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-(4-cyano-3-oxo-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 508.50 g/mol, XLogP of -1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[2-(4-cyano-3-oxo-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 56999236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).