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

C21H22N8O8S3 — CID 173434715

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

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]-2-sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173434715) has the molecular formula C21H22N8O8S3 and a molecular weight of 610.66 g/mol. Its IUPAC name is 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]-2-sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]-2-sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173434715
• Molecular Formula: C21H22N8O8S3
• Molecular Weight: 610.66 g/mol
• Exact Mass: 610.07
• IUPAC Name: 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]-2-sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COCCn1c(C(S)=CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOC)c4csc(N)n4)C3SC2)n[nH]c(=O)c1=O
• InChI: InChI=1S/C21H22N8O8S3/c1-36-4-3-28-14(25-26-16(31)18(28)33)10(38)5-8-6-39-19-12(17(32)29(19)13(8)20(34)35)24-15(30)11(27-37-2)9-7-40-21(22)23-9/h5,7,12,19,38H,3-4,6H2,1-2H3,(H2,22,23)(H,24,30)(H,26,31)(H,34,35)
• InChIKey: BKRSAJAKWDVBRN-UHFFFAOYSA-N
• XLogP: -1.32
• TPSA: 224.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.66
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]-2-sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173434715) is 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]-2-sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]-2-sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COCCn1c(C(S)=CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOC)c4csc(N)n4)C3SC2)n[nH]c(=O)c1=O.

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

The InChIKey is BKRSAJAKWDVBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O8S3/c1-36-4-3-28-14(25-26-16(31)18(28)33)10(38)5-8-6-39-19-12(17(32)29(19)13(8)20(34)35)24-15(30)11(27-37-2)9-7-40-21(22)23-9/h5,7,12,19,38H,3-4,6H2,1-2H3,(H2,22,23)(H,24,30)(H,26,31)(H,34,35).

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

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]-2-sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 610.66 g/mol, XLogP of -1.32, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]-2-sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173434715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).