(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N6O6S2 — CID 173264951

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-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-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173264951) has the molecular formula C20H20N6O6S2 and a molecular weight of 504.55 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-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-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173264951
• Molecular Formula: C20H20N6O6S2
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.09
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=CCN1CCC(=CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NO)c4csc(N)n4)[C@H]3SC2)C1=O
• InChI: InChI=1S/C20H20N6O6S2/c1-2-4-25-5-3-9(16(25)28)6-10-7-33-18-13(17(29)26(18)14(10)19(30)31)23-15(27)12(24-32)11-8-34-20(21)22-11/h2,6,8,13,18,32H,1,3-5,7H2,(H2,21,22)(H,23,27)(H,30,31)/t13-,18-/m1/s1
• InChIKey: OUKXRZQVPOXHGJ-FZKQIMNGSA-N
• XLogP: -0.01
• TPSA: 178.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-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-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173264951) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-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-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-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-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CCN1CCC(=CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NO)c4csc(N)n4)[C@H]3SC2)C1=O.

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

The InChIKey is OUKXRZQVPOXHGJ-FZKQIMNGSA-N. The full InChI is InChI=1S/C20H20N6O6S2/c1-2-4-25-5-3-9(16(25)28)6-10-7-33-18-13(17(29)26(18)14(10)19(30)31)23-15(27)12(24-32)11-8-34-20(21)22-11/h2,6,8,13,18,32H,1,3-5,7H2,(H2,21,22)(H,23,27)(H,30,31)/t13-,18-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-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-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 504.55 g/mol, XLogP of -0.01, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173264951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).