7-[[2-(2-amino-1,3-thiazol-4-yl)-2-phenoxyiminoacetyl]amino]-3-(1-methylpyridin-1-ium-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H21N6O5S2+ — CID 173326252

About 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-phenoxyiminoacetyl]amino]-3-(1-methylpyridin-1-ium-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-phenoxyiminoacetyl]amino]-3-(1-methylpyridin-1-ium-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173326252) has the molecular formula C24H21N6O5S2+ and a molecular weight of 537.60 g/mol. Its IUPAC name is 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-phenoxyiminoacetyl]amino]-3-(1-methylpyridin-1-ium-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-phenoxyiminoacetyl]amino]-3-(1-methylpyridin-1-ium-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173326252
• Molecular Formula: C24H21N6O5S2+
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.10
• IUPAC Name: 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-phenoxyiminoacetyl]amino]-3-(1-methylpyridin-1-ium-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[n+]1ccccc1C1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOc3ccccc3)c3csc(N)n3)C2CS1
• InChI: InChI=1S/C24H20N6O5S2/c1-29-10-6-5-9-15(29)20-19(23(33)34)30-16(12-36-20)18(22(30)32)27-21(31)17(14-11-37-24(25)26-14)28-35-13-7-3-2-4-8-13/h2-11,16,18H,12H2,1H3,(H3-,25,26,27,31,33,34)/p+1
• InChIKey: OIXVESGFZHGUEJ-UHFFFAOYSA-O
• XLogP: 1.23
• TPSA: 151.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	1.23
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-phenoxyiminoacetyl]amino]-3-(1-methylpyridin-1-ium-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-phenoxyiminoacetyl]amino]-3-(1-methylpyridin-1-ium-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173326252) is 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-phenoxyiminoacetyl]amino]-3-(1-methylpyridin-1-ium-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-phenoxyiminoacetyl]amino]-3-(1-methylpyridin-1-ium-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-phenoxyiminoacetyl]amino]-3-(1-methylpyridin-1-ium-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[n+]1ccccc1C1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOc3ccccc3)c3csc(N)n3)C2CS1.

What is the InChIKey of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-phenoxyiminoacetyl]amino]-3-(1-methylpyridin-1-ium-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OIXVESGFZHGUEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20N6O5S2/c1-29-10-6-5-9-15(29)20-19(23(33)34)30-16(12-36-20)18(22(30)32)27-21(31)17(14-11-37-24(25)26-14)28-35-13-7-3-2-4-8-13/h2-11,16,18H,12H2,1H3,(H3-,25,26,27,31,33,34)/p+1.

What are the key properties of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-phenoxyiminoacetyl]amino]-3-(1-methylpyridin-1-ium-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-phenoxyiminoacetyl]amino]-3-(1-methylpyridin-1-ium-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 537.60 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-phenoxyiminoacetyl]amino]-3-(1-methylpyridin-1-ium-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173326252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).