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

C14H15N5O6S — CID 57300066

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

(4R,6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57300066) has the molecular formula C14H15N5O6S and a molecular weight of 381.37 g/mol. Its IUPAC name is (4R,6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57300066
• Molecular Formula: C14H15N5O6S
• Molecular Weight: 381.37 g/mol
• Exact Mass: 381.07
• IUPAC Name: (4R,6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-hydroxy-8-oxo-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@H](O)C[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C14H15N5O6S/c1-25-18-9(6-4-26-14(15)16-6)11(21)17-10-7-2-5(20)3-8(13(23)24)19(7)12(10)22/h3-5,7,10,20H,2H2,1H3,(H2,15,16)(H,17,21)(H,23,24)/t5-,7+,10-/m1/s1
• InChIKey: HDRXAAQTKCDMQE-NJUACVTBSA-N
• XLogP: -1.50
• TPSA: 167.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.37
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (4R,6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57300066) is (4R,6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-hydroxy-8-oxo-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@H](O)C[C@@H]12)c1csc(N)n1.

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

The InChIKey is HDRXAAQTKCDMQE-NJUACVTBSA-N. The full InChI is InChI=1S/C14H15N5O6S/c1-25-18-9(6-4-26-14(15)16-6)11(21)17-10-7-2-5(20)3-8(13(23)24)19(7)12(10)22/h3-5,7,10,20H,2H2,1H3,(H2,15,16)(H,17,21)(H,23,24)/t5-,7+,10-/m1/s1.

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

(4R,6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 381.37 g/mol, XLogP of -1.50, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57300066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).