8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[sulfanyl(2H-tetrazol-5-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H12N6O5S4 — CID 88826794

About 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[sulfanyl(2H-tetrazol-5-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[sulfanyl(2H-tetrazol-5-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88826794) has the molecular formula C14H12N6O5S4 and a molecular weight of 472.56 g/mol. Its IUPAC name is 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[sulfanyl(2H-tetrazol-5-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[sulfanyl(2H-tetrazol-5-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88826794
• Molecular Formula: C14H12N6O5S4
• Molecular Weight: 472.56 g/mol
• Exact Mass: 471.98
• IUPAC Name: 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[sulfanyl(2H-tetrazol-5-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1csc(=O)s1)NC1C(=O)N2C(C(=O)O)=C(C(S)c3nn[nH]n3)CSC12
• InChI: InChI=1S/C14H12N6O5S4/c21-6(1-4-2-28-14(25)29-4)15-7-11(22)20-8(13(23)24)5(3-27-12(7)20)9(26)10-16-18-19-17-10/h2,7,9,12,26H,1,3H2,(H,15,21)(H,23,24)(H,16,17,18,19)
• InChIKey: MWSYGYOWGNSUOW-UHFFFAOYSA-N
• XLogP: -0.36
• TPSA: 158.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[sulfanyl(2H-tetrazol-5-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[sulfanyl(2H-tetrazol-5-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88826794) is 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[sulfanyl(2H-tetrazol-5-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[sulfanyl(2H-tetrazol-5-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[sulfanyl(2H-tetrazol-5-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1csc(=O)s1)NC1C(=O)N2C(C(=O)O)=C(C(S)c3nn[nH]n3)CSC12.

What is the InChIKey of 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[sulfanyl(2H-tetrazol-5-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MWSYGYOWGNSUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O5S4/c21-6(1-4-2-28-14(25)29-4)15-7-11(22)20-8(13(23)24)5(3-27-12(7)20)9(26)10-16-18-19-17-10/h2,7,9,12,26H,1,3H2,(H,15,21)(H,23,24)(H,16,17,18,19).

What are the key properties of 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[sulfanyl(2H-tetrazol-5-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[sulfanyl(2H-tetrazol-5-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 472.56 g/mol, XLogP of -0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[sulfanyl(2H-tetrazol-5-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88826794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).