(4-methoxy-4-oxobut-2-enyl) (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate

C18H19N5O7S2 — CID 173422979

About (4-methoxy-4-oxobut-2-enyl) (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate

(4-methoxy-4-oxobut-2-enyl) (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate (PubChem CID 173422979) has the molecular formula C18H19N5O7S2 and a molecular weight of 481.51 g/mol. Its IUPAC name is (4-methoxy-4-oxobut-2-enyl) (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate.

Molecular Properties

• Compound Name: (4-methoxy-4-oxobut-2-enyl) (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
• PubChem CID: 173422979
• Molecular Formula: C18H19N5O7S2
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.07
• IUPAC Name: (4-methoxy-4-oxobut-2-enyl) (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2C=C(C(=O)OCC=CC(=O)OC)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C18H19N5O7S2/c1-28-11(24)4-3-5-30-17(27)9-6-23-15(26)13(16(23)31-7-9)21-14(25)12(22-29-2)10-8-32-18(19)20-10/h3-4,6,8,13,16H,5,7H2,1-2H3,(H2,19,20)(H,21,25)/t13?,16-/m1/s1
• InChIKey: QOCGFONCJQOVAG-FQNRMIAFSA-N
• XLogP: -0.37
• TPSA: 162.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-4-oxobut-2-enyl) (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?

The IUPAC name of (4-methoxy-4-oxobut-2-enyl) (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate (CID 173422979) is (4-methoxy-4-oxobut-2-enyl) (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate.

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

The canonical SMILES for (4-methoxy-4-oxobut-2-enyl) (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate is CON=C(C(=O)NC1C(=O)N2C=C(C(=O)OCC=CC(=O)OC)CS[C@H]12)c1csc(N)n1.

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

The InChIKey is QOCGFONCJQOVAG-FQNRMIAFSA-N. The full InChI is InChI=1S/C18H19N5O7S2/c1-28-11(24)4-3-5-30-17(27)9-6-23-15(26)13(16(23)31-7-9)21-14(25)12(22-29-2)10-8-32-18(19)20-10/h3-4,6,8,13,16H,5,7H2,1-2H3,(H2,19,20)(H,21,25)/t13?,16-/m1/s1.

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

(4-methoxy-4-oxobut-2-enyl) (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate has a molecular weight of 481.51 g/mol, XLogP of -0.37, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxy-4-oxobut-2-enyl) (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate is sourced from PubChem (CID 173422979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).