(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-methoxy-5-(methylsulfamoyl)phenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H24N6O8S3 — CID 123780076

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

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-methoxy-5-(methylsulfamoyl)phenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 123780076) has the molecular formula C22H24N6O8S3 and a molecular weight of 596.67 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-methoxy-5-(methylsulfamoyl)phenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-methoxy-5-(methylsulfamoyl)phenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 123780076
• Molecular Formula: C22H24N6O8S3
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.08
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-methoxy-5-(methylsulfamoyl)phenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CNS(=O)(=O)c1ccc(OC)c(CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOC)c4csc(N)n4)[C@H]3SC2)c1
• InChI: InChI=1S/C22H24N6O8S3/c1-24-39(33,34)12-4-5-14(35-2)10(7-12)6-11-8-37-20-16(19(30)28(20)17(11)21(31)32)26-18(29)15(27-36-3)13-9-38-22(23)25-13/h4-5,7,9,16,20,24H,6,8H2,1-3H3,(H2,23,25)(H,26,29)(H,31,32)/t16-,20-/m1/s1
• InChIKey: BZCKREJUXHCOJQ-OXQOHEQNSA-N
• XLogP: -0.03
• TPSA: 202.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	-0.03
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,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-methoxy-5-(methylsulfamoyl)phenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-methoxy-5-(methylsulfamoyl)phenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 123780076) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-methoxy-5-(methylsulfamoyl)phenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-methoxy-5-(methylsulfamoyl)phenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CNS(=O)(=O)c1ccc(OC)c(CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOC)c4csc(N)n4)[C@H]3SC2)c1.

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

The InChIKey is BZCKREJUXHCOJQ-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H24N6O8S3/c1-24-39(33,34)12-4-5-14(35-2)10(7-12)6-11-8-37-20-16(19(30)28(20)17(11)21(31)32)26-18(29)15(27-36-3)13-9-38-22(23)25-13/h4-5,7,9,16,20,24H,6,8H2,1-3H3,(H2,23,25)(H,26,29)(H,31,32)/t16-,20-/m1/s1.

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

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-methoxy-5-(methylsulfamoyl)phenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 596.67 g/mol, XLogP of -0.03, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-methoxy-5-(methylsulfamoyl)phenyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 123780076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).