3-[2-[[4-(1-acetamidoethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H23N9O8S3 — CID 54150233

About 3-[2-[[4-(1-acetamidoethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[2-[[4-(1-acetamidoethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54150233) has the molecular formula C22H23N9O8S3 and a molecular weight of 637.68 g/mol. Its IUPAC name is 3-[2-[[4-(1-acetamidoethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[[4-(1-acetamidoethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54150233
• Molecular Formula: C22H23N9O8S3
• Molecular Weight: 637.68 g/mol
• Exact Mass: 637.08
• IUPAC Name: 3-[2-[[4-(1-acetamidoethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=CSc3n[nH]c(=O)c(=O)n3C(C)NC(C)=O)CSC12)c1csc(N)n1
• InChI: InChI=1S/C22H23N9O8S3/c1-8(24-9(2)32)30-18(36)16(34)27-28-22(30)40-5-4-10-6-41-19-13(17(35)31(19)14(10)20(37)38)26-15(33)12(29-39-3)11-7-42-21(23)25-11/h4-5,7-8,13,19H,6H2,1-3H3,(H2,23,25)(H,24,32)(H,26,33)(H,27,34)(H,37,38)
• InChIKey: OHFHEXVAICVDKE-UHFFFAOYSA-N
• XLogP: -0.98
• TPSA: 244.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.68
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(1-acetamidoethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[2-[[4-(1-acetamidoethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54150233) is 3-[2-[[4-(1-acetamidoethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[2-[[4-(1-acetamidoethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[2-[[4-(1-acetamidoethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=CSc3n[nH]c(=O)c(=O)n3C(C)NC(C)=O)CSC12)c1csc(N)n1.

What is the InChIKey of 3-[2-[[4-(1-acetamidoethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OHFHEXVAICVDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O8S3/c1-8(24-9(2)32)30-18(36)16(34)27-28-22(30)40-5-4-10-6-41-19-13(17(35)31(19)14(10)20(37)38)26-15(33)12(29-39-3)11-7-42-21(23)25-11/h4-5,7-8,13,19H,6H2,1-3H3,(H2,23,25)(H,24,32)(H,26,33)(H,27,34)(H,37,38).

What are the key properties of 3-[2-[[4-(1-acetamidoethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[2-[[4-(1-acetamidoethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 637.68 g/mol, XLogP of -0.98, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-(1-acetamidoethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54150233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).