(6S)-7-[(1-cyanocycloprop-2-yne-1-carbothioyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H11N7O6S4 — CID 54216945

About (6S)-7-[(1-cyanocycloprop-2-yne-1-carbothioyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[(1-cyanocycloprop-2-yne-1-carbothioyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54216945) has the molecular formula C15H11N7O6S4 and a molecular weight of 513.56 g/mol. Its IUPAC name is (6S)-7-[(1-cyanocycloprop-2-yne-1-carbothioyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[(1-cyanocycloprop-2-yne-1-carbothioyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54216945
• Molecular Formula: C15H11N7O6S4
• Molecular Weight: 513.56 g/mol
• Exact Mass: 512.97
• IUPAC Name: (6S)-7-[(1-cyanocycloprop-2-yne-1-carbothioyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: N#CC1(C(=S)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4CS(=O)(=O)O)CS[C@@H]23)C#C1
• InChI: InChI=1S/C15H11N7O6S4/c16-5-15(1-2-15)13(29)17-8-10(23)22-9(12(24)25)7(3-30-11(8)22)4-31-14-18-19-20-21(14)6-32(26,27)28/h8,11H,3-4,6H2,(H,17,29)(H,24,25)(H,26,27,28)/t8?,11-/m0/s1
• InChIKey: PZVQUFLLIHUPCF-LYNSQETBSA-N
• XLogP: -1.32
• TPSA: 191.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[(1-cyanocycloprop-2-yne-1-carbothioyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[(1-cyanocycloprop-2-yne-1-carbothioyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54216945) is (6S)-7-[(1-cyanocycloprop-2-yne-1-carbothioyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[(1-cyanocycloprop-2-yne-1-carbothioyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[(1-cyanocycloprop-2-yne-1-carbothioyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N#CC1(C(=S)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4CS(=O)(=O)O)CS[C@@H]23)C#C1.

What is the InChIKey of (6S)-7-[(1-cyanocycloprop-2-yne-1-carbothioyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PZVQUFLLIHUPCF-LYNSQETBSA-N. The full InChI is InChI=1S/C15H11N7O6S4/c16-5-15(1-2-15)13(29)17-8-10(23)22-9(12(24)25)7(3-30-11(8)22)4-31-14-18-19-20-21(14)6-32(26,27)28/h8,11H,3-4,6H2,(H,17,29)(H,24,25)(H,26,27,28)/t8?,11-/m0/s1.

What are the key properties of (6S)-7-[(1-cyanocycloprop-2-yne-1-carbothioyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[(1-cyanocycloprop-2-yne-1-carbothioyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 513.56 g/mol, XLogP of -1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[(1-cyanocycloprop-2-yne-1-carbothioyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54216945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).