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

C15H13N5O5S4 — CID 21426479

About 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-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-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 21426479) has the molecular formula C15H13N5O5S4 and a molecular weight of 471.57 g/mol. Its IUPAC name is 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-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-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 21426479
• Molecular Formula: C15H13N5O5S4
• Molecular Weight: 471.57 g/mol
• Exact Mass: 470.98
• IUPAC Name: 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-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(CSc3ncn[nH]3)CSC12
• InChI: InChI=1S/C15H13N5O5S4/c21-8(1-7-4-28-15(25)29-7)18-9-11(22)20-10(13(23)24)6(2-26-12(9)20)3-27-14-16-5-17-19-14/h4-5,9,12H,1-3H2,(H,18,21)(H,23,24)(H,16,17,19)
• InChIKey: OKVLMXPKIZESMY-UHFFFAOYSA-N
• XLogP: 0.36
• TPSA: 145.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-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-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 21426479) is 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-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-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-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-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-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(CSc3ncn[nH]3)CSC12.

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

The InChIKey is OKVLMXPKIZESMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O5S4/c21-8(1-7-4-28-15(25)29-7)18-9-11(22)20-10(13(23)24)6(2-26-12(9)20)3-27-14-16-5-17-19-14/h4-5,9,12H,1-3H2,(H,18,21)(H,23,24)(H,16,17,19).

What are the key properties of 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-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-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 471.57 g/mol, XLogP of 0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 10 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-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 21426479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).