(2E)-2-methoxyimino-N-[2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(propylamino)-1,3-thiazol-5-yl]acetamide

C21H26N8O5S3 — CID 135984570

About (2E)-2-methoxyimino-N-[2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(propylamino)-1,3-thiazol-5-yl]acetamide

(2E)-2-methoxyimino-N-[2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(propylamino)-1,3-thiazol-5-yl]acetamide (PubChem CID 135984570) has the molecular formula C21H26N8O5S3 and a molecular weight of 566.69 g/mol. Its IUPAC name is (2E)-2-methoxyimino-N-[2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(propylamino)-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: (2E)-2-methoxyimino-N-[2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(propylamino)-1,3-thiazol-5-yl]acetamide
• PubChem CID: 135984570
• Molecular Formula: C21H26N8O5S3
• Molecular Weight: 566.69 g/mol
• Exact Mass: 566.12
• IUPAC Name: (2E)-2-methoxyimino-N-[2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(propylamino)-1,3-thiazol-5-yl]acetamide
• SMILES: CCCNc1ncc(/C(=N/OC)C(=O)NC2C(=O)N3C(C)=C(CSc4nc(=O)c(=O)[nH]n4C)CSC23)s1
• InChI: InChI=1S/C21H26N8O5S3/c1-5-6-22-20-23-7-12(37-20)13(27-34-4)15(30)24-14-18(33)29-10(2)11(8-35-19(14)29)9-36-21-25-16(31)17(32)26-28(21)3/h7,14,19H,5-6,8-9H2,1-4H3,(H,22,23)(H,24,30)(H,26,32)/b27-13-
• InChIKey: AZYPPGHMWKMVJI-WKIKZPBSSA-N
• XLogP: 0.56
• TPSA: 163.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 (2E)-2-methoxyimino-N-[2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(propylamino)-1,3-thiazol-5-yl]acetamide?

The IUPAC name of (2E)-2-methoxyimino-N-[2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(propylamino)-1,3-thiazol-5-yl]acetamide (CID 135984570) is (2E)-2-methoxyimino-N-[2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(propylamino)-1,3-thiazol-5-yl]acetamide.

What is the SMILES notation for (2E)-2-methoxyimino-N-[2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(propylamino)-1,3-thiazol-5-yl]acetamide?

The canonical SMILES for (2E)-2-methoxyimino-N-[2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(propylamino)-1,3-thiazol-5-yl]acetamide is CCCNc1ncc(/C(=N/OC)C(=O)NC2C(=O)N3C(C)=C(CSc4nc(=O)c(=O)[nH]n4C)CSC23)s1.

What is the InChIKey of (2E)-2-methoxyimino-N-[2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(propylamino)-1,3-thiazol-5-yl]acetamide?

The InChIKey is AZYPPGHMWKMVJI-WKIKZPBSSA-N. The full InChI is InChI=1S/C21H26N8O5S3/c1-5-6-22-20-23-7-12(37-20)13(27-34-4)15(30)24-14-18(33)29-10(2)11(8-35-19(14)29)9-36-21-25-16(31)17(32)26-28(21)3/h7,14,19H,5-6,8-9H2,1-4H3,(H,22,23)(H,24,30)(H,26,32)/b27-13-.

What are the key properties of (2E)-2-methoxyimino-N-[2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(propylamino)-1,3-thiazol-5-yl]acetamide?

(2E)-2-methoxyimino-N-[2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(propylamino)-1,3-thiazol-5-yl]acetamide has a molecular weight of 566.69 g/mol, XLogP of 0.56, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-methoxyimino-N-[2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(propylamino)-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 135984570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).