3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H20N6O7S3 — CID 131719070

About 3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131719070) has the molecular formula C21H20N6O7S3 and a molecular weight of 564.63 g/mol. Its IUPAC name is 3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131719070
• Molecular Formula: C21H20N6O7S3
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.06
• IUPAC Name: 3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1cc(SCC2=C(C(=O)O)N3C(=O)CC3SC2)n2nc(CNS(=O)(=O)c3ccc(O)c(O)c3)nc2n1
• InChI: InChI=1S/C21H20N6O7S3/c1-10-4-18(36-9-11-8-35-17-6-16(30)26(17)19(11)20(31)32)27-21(23-10)24-15(25-27)7-22-37(33,34)12-2-3-13(28)14(29)5-12/h2-5,17,22,28-29H,6-9H2,1H3,(H,31,32)
• InChIKey: KSWVCDDDYLEFIG-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 187.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131719070) is 3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1cc(SCC2=C(C(=O)O)N3C(=O)CC3SC2)n2nc(CNS(=O)(=O)c3ccc(O)c(O)c3)nc2n1.

What is the InChIKey of 3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KSWVCDDDYLEFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O7S3/c1-10-4-18(36-9-11-8-35-17-6-16(30)26(17)19(11)20(31)32)27-21(23-10)24-15(25-27)7-22-37(33,34)12-2-3-13(28)14(29)5-12/h2-5,17,22,28-29H,6-9H2,1H3,(H,31,32).

What are the key properties of 3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 564.63 g/mol, XLogP of 1.06, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131719070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).