(6R)-3-(5-acetamido-1,3-thiazol-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C18H19N7O6S3 — CID 173452550

About (6R)-3-(5-acetamido-1,3-thiazol-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-(5-acetamido-1,3-thiazol-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173452550) has the molecular formula C18H19N7O6S3 and a molecular weight of 525.59 g/mol. Its IUPAC name is (6R)-3-(5-acetamido-1,3-thiazol-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(5-acetamido-1,3-thiazol-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173452550
• Molecular Formula: C18H19N7O6S3
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.06
• IUPAC Name: (6R)-3-(5-acetamido-1,3-thiazol-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2CC(C(=O)O)(c3ncc(NC(C)=O)s3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C18H19N7O6S3/c1-7(26)21-9-3-20-15(34-9)18(16(29)30)5-25-13(28)11(14(25)33-6-18)23-12(27)10(24-31-2)8-4-32-17(19)22-8/h3-4,11,14H,5-6H2,1-2H3,(H2,19,22)(H,21,26)(H,23,27)(H,29,30)/t11?,14-,18?/m1/s1
• InChIKey: SHRASIHSDAFIBY-NDBLMLTRSA-N
• XLogP: -0.09
• TPSA: 189.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 (6R)-3-(5-acetamido-1,3-thiazol-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-(5-acetamido-1,3-thiazol-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173452550) is (6R)-3-(5-acetamido-1,3-thiazol-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-3-(5-acetamido-1,3-thiazol-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-3-(5-acetamido-1,3-thiazol-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CON=C(C(=O)NC1C(=O)N2CC(C(=O)O)(c3ncc(NC(C)=O)s3)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R)-3-(5-acetamido-1,3-thiazol-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is SHRASIHSDAFIBY-NDBLMLTRSA-N. The full InChI is InChI=1S/C18H19N7O6S3/c1-7(26)21-9-3-20-15(34-9)18(16(29)30)5-25-13(28)11(14(25)33-6-18)23-12(27)10(24-31-2)8-4-32-17(19)22-8/h3-4,11,14H,5-6H2,1-2H3,(H2,19,22)(H,21,26)(H,23,27)(H,29,30)/t11?,14-,18?/m1/s1.

What are the key properties of (6R)-3-(5-acetamido-1,3-thiazol-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-(5-acetamido-1,3-thiazol-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 525.59 g/mol, XLogP of -0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(5-acetamido-1,3-thiazol-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173452550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).