8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H16N3O5S3+ — CID 86734927

About 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-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-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 86734927) has the molecular formula C18H16N3O5S3+ and a molecular weight of 450.54 g/mol. Its IUPAC name is 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-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-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 86734927
• Molecular Formula: C18H16N3O5S3+
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.02
• IUPAC Name: 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-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[n+]3ccccc3)CSC12
• InChI: InChI=1S/C18H15N3O5S3/c22-12(6-11-9-28-18(26)29-11)19-13-15(23)21-14(17(24)25)10(8-27-16(13)21)7-20-4-2-1-3-5-20/h1-5,9,13,16H,6-8H2,(H-,19,22,24,25)/p+1
• InChIKey: YBIKTMOCUUYFJC-UHFFFAOYSA-O
• XLogP: 0.44
• TPSA: 107.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', '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-(pyridin-1-ium-1-ylmethyl)-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-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 86734927) is 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-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-(pyridin-1-ium-1-ylmethyl)-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-(pyridin-1-ium-1-ylmethyl)-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[n+]3ccccc3)CSC12.

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

The InChIKey is YBIKTMOCUUYFJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15N3O5S3/c22-12(6-11-9-28-18(26)29-11)19-13-15(23)21-14(17(24)25)10(8-27-16(13)21)7-20-4-2-1-3-5-20/h1-5,9,13,16H,6-8H2,(H-,19,22,24,25)/p+1.

What are the key properties of 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-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-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 450.54 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 86734927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).