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

C14H15BrClN5O5S2 — CID 173403218

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

(6R)-7-[[2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride (PubChem CID 173403218) has the molecular formula C14H15BrClN5O5S2 and a molecular weight of 512.80 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
• PubChem CID: 173403218
• Molecular Formula: C14H15BrClN5O5S2
• Molecular Weight: 512.80 g/mol
• Exact Mass: 510.94
• IUPAC Name: (6R)-7-[[2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
• SMILES: CON=C(C(=O)NC1C(=O)N2C=C(C(=O)O)C(C)S[C@H]12)c1nc(N)sc1Br.Cl
• InChI: InChI=1S/C14H14BrN5O5S2.ClH/c1-4-5(13(23)24)3-20-11(22)8(12(20)26-4)17-10(21)7(19-25-2)6-9(15)27-14(16)18-6;/h3-4,8,12H,1-2H3,(H2,16,18)(H,17,21)(H,23,24);1H/t4?,8?,12-;/m1./s1
• InChIKey: CBBYOLNNEFQBCZ-XZSWKFEASA-N
• XLogP: 1.02
• TPSA: 147.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.80
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	3
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 (6R)-7-[[2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride?

The IUPAC name of (6R)-7-[[2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride (CID 173403218) is (6R)-7-[[2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride.

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

The canonical SMILES for (6R)-7-[[2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride is CON=C(C(=O)NC1C(=O)N2C=C(C(=O)O)C(C)S[C@H]12)c1nc(N)sc1Br.Cl.

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

The InChIKey is CBBYOLNNEFQBCZ-XZSWKFEASA-N. The full InChI is InChI=1S/C14H14BrN5O5S2.ClH/c1-4-5(13(23)24)3-20-11(22)8(12(20)26-4)17-10(21)7(19-25-2)6-9(15)27-14(16)18-6;/h3-4,8,12H,1-2H3,(H2,16,18)(H,17,21)(H,23,24);1H/t4?,8?,12-;/m1./s1.

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

(6R)-7-[[2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride has a molecular weight of 512.80 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 173403218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).