(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-pyridin-2-ylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H16N6O6S3 — CID 54542038

About (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-pyridin-2-ylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-pyridin-2-ylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54542038) has the molecular formula C19H16N6O6S3 and a molecular weight of 520.57 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-pyridin-2-ylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-pyridin-2-ylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54542038
• Molecular Formula: C19H16N6O6S3
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.03
• IUPAC Name: (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-pyridin-2-ylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C(=O)Sc3ccccn3)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C19H16N6O6S3/c1-31-24-11(9-7-33-19(20)22-9)14(26)23-12-15(27)25-13(17(28)29)8(6-32-16(12)25)18(30)34-10-4-2-3-5-21-10/h2-5,7,12,16H,6H2,1H3,(H2,20,22)(H,23,26)(H,28,29)/t12-,16+/m1/s1
• InChIKey: ZDWYEEVDXKZRTO-WBMJQRKESA-N
• XLogP: 0.53
• TPSA: 177.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-pyridin-2-ylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-pyridin-2-ylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54542038) is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-pyridin-2-ylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-pyridin-2-ylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C(=O)Sc3ccccn3)CS[C@@H]12)c1csc(N)n1.

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

The InChIKey is ZDWYEEVDXKZRTO-WBMJQRKESA-N. The full InChI is InChI=1S/C19H16N6O6S3/c1-31-24-11(9-7-33-19(20)22-9)14(26)23-12-15(27)25-13(17(28)29)8(6-32-16(12)25)18(30)34-10-4-2-3-5-21-10/h2-5,7,12,16H,6H2,1H3,(H2,20,22)(H,23,26)(H,28,29)/t12-,16+/m1/s1.

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

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-pyridin-2-ylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 520.57 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-pyridin-2-ylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54542038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).