3-[2-[[4-[2-[(2-aminoacetyl)amino]ethyl]-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

C22H24N10O8S3 — CID 88753970

About 3-[2-[[4-[2-[(2-aminoacetyl)amino]ethyl]-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-[2-[(2-aminoacetyl)amino]ethyl]-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 88753970) has the molecular formula C22H24N10O8S3 and a molecular weight of 652.70 g/mol. Its IUPAC name is 3-[2-[[4-[2-[(2-aminoacetyl)amino]ethyl]-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-[2-[(2-aminoacetyl)amino]ethyl]-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: 88753970
• Molecular Formula: C22H24N10O8S3
• Molecular Weight: 652.70 g/mol
• Exact Mass: 652.09
• IUPAC Name: 3-[2-[[4-[2-[(2-aminoacetyl)amino]ethyl]-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)n3CCNC(=O)CN)CSC12)c1csc(N)n1
• InChI: InChI=1S/C22H24N10O8S3/c1-40-30-12(10-8-43-21(24)26-10)15(34)27-13-17(36)32-14(20(38)39)9(7-42-19(13)32)2-5-41-22-29-28-16(35)18(37)31(22)4-3-25-11(33)6-23/h2,5,8,13,19H,3-4,6-7,23H2,1H3,(H2,24,26)(H,25,33)(H,27,34)(H,28,35)(H,38,39)
• InChIKey: WHICXYMOUJXSGH-UHFFFAOYSA-N
• XLogP: -2.56
• TPSA: 270.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.70
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-[2-[(2-aminoacetyl)amino]ethyl]-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-[2-[(2-aminoacetyl)amino]ethyl]-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 88753970) is 3-[2-[[4-[2-[(2-aminoacetyl)amino]ethyl]-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-[2-[(2-aminoacetyl)amino]ethyl]-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-[2-[(2-aminoacetyl)amino]ethyl]-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)n3CCNC(=O)CN)CSC12)c1csc(N)n1.

What is the InChIKey of 3-[2-[[4-[2-[(2-aminoacetyl)amino]ethyl]-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 WHICXYMOUJXSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N10O8S3/c1-40-30-12(10-8-43-21(24)26-10)15(34)27-13-17(36)32-14(20(38)39)9(7-42-19(13)32)2-5-41-22-29-28-16(35)18(37)31(22)4-3-25-11(33)6-23/h2,5,8,13,19H,3-4,6-7,23H2,1H3,(H2,24,26)(H,25,33)(H,27,34)(H,28,35)(H,38,39).

What are the key properties of 3-[2-[[4-[2-[(2-aminoacetyl)amino]ethyl]-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-[2-[(2-aminoacetyl)amino]ethyl]-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 652.70 g/mol, XLogP of -2.56, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[2-[(2-aminoacetyl)amino]ethyl]-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 88753970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).