7-[[2-[4-(azidomethyl)phenyl]-2-sulfoacetyl]amino]-3-[(2-methyl-1,2,4-thiadiazol-2-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N7O7S4+ — CID 22767768

About 7-[[2-[4-(azidomethyl)phenyl]-2-sulfoacetyl]amino]-3-[(2-methyl-1,2,4-thiadiazol-2-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[2-[4-(azidomethyl)phenyl]-2-sulfoacetyl]amino]-3-[(2-methyl-1,2,4-thiadiazol-2-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22767768) has the molecular formula C20H20N7O7S4+ and a molecular weight of 598.69 g/mol. Its IUPAC name is 7-[[2-[4-(azidomethyl)phenyl]-2-sulfoacetyl]amino]-3-[(2-methyl-1,2,4-thiadiazol-2-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[2-[4-(azidomethyl)phenyl]-2-sulfoacetyl]amino]-3-[(2-methyl-1,2,4-thiadiazol-2-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22767768
• Molecular Formula: C20H20N7O7S4+
• Molecular Weight: 598.69 g/mol
• Exact Mass: 598.03
• IUPAC Name: 7-[[2-[4-(azidomethyl)phenyl]-2-sulfoacetyl]amino]-3-[(2-methyl-1,2,4-thiadiazol-2-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[n+]1cnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4ccc(CN=[N+]=[N-])cc4)S(=O)(=O)O)C3SC2)s1
• InChI: InChI=1S/C20H19N7O7S4/c1-26-9-22-20(37-26)36-8-12-7-35-18-13(17(29)27(18)14(12)19(30)31)24-16(28)15(38(32,33)34)11-4-2-10(3-5-11)6-23-25-21/h2-5,9,13,15,18H,6-8H2,1H3,(H2-,24,28,30,31,32,33,34)/p+1
• InChIKey: FKAKHKISRWTFMQ-UHFFFAOYSA-O
• XLogP: 1.24
• TPSA: 206.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.69
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[4-(azidomethyl)phenyl]-2-sulfoacetyl]amino]-3-[(2-methyl-1,2,4-thiadiazol-2-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[2-[4-(azidomethyl)phenyl]-2-sulfoacetyl]amino]-3-[(2-methyl-1,2,4-thiadiazol-2-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22767768) is 7-[[2-[4-(azidomethyl)phenyl]-2-sulfoacetyl]amino]-3-[(2-methyl-1,2,4-thiadiazol-2-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[2-[4-(azidomethyl)phenyl]-2-sulfoacetyl]amino]-3-[(2-methyl-1,2,4-thiadiazol-2-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[2-[4-(azidomethyl)phenyl]-2-sulfoacetyl]amino]-3-[(2-methyl-1,2,4-thiadiazol-2-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[n+]1cnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4ccc(CN=[N+]=[N-])cc4)S(=O)(=O)O)C3SC2)s1.

What is the InChIKey of 7-[[2-[4-(azidomethyl)phenyl]-2-sulfoacetyl]amino]-3-[(2-methyl-1,2,4-thiadiazol-2-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FKAKHKISRWTFMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19N7O7S4/c1-26-9-22-20(37-26)36-8-12-7-35-18-13(17(29)27(18)14(12)19(30)31)24-16(28)15(38(32,33)34)11-4-2-10(3-5-11)6-23-25-21/h2-5,9,13,15,18H,6-8H2,1H3,(H2-,24,28,30,31,32,33,34)/p+1.

What are the key properties of 7-[[2-[4-(azidomethyl)phenyl]-2-sulfoacetyl]amino]-3-[(2-methyl-1,2,4-thiadiazol-2-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[2-[4-(azidomethyl)phenyl]-2-sulfoacetyl]amino]-3-[(2-methyl-1,2,4-thiadiazol-2-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 598.69 g/mol, XLogP of 1.24, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[4-(azidomethyl)phenyl]-2-sulfoacetyl]amino]-3-[(2-methyl-1,2,4-thiadiazol-2-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22767768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).