3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid

C19H29N5O10S2Si — CID 54171629

About 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid

3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 54171629) has the molecular formula C19H29N5O10S2Si and a molecular weight of 579.69 g/mol. Its IUPAC name is 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 54171629
• Molecular Formula: C19H29N5O10S2Si
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.11
• IUPAC Name: 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
• SMILES: COC(=O)C1C(NC(=O)C(=NOC(C)(C)C(=O)OCC[Si](C)(C)C)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C19H29N5O10S2Si/c1-19(2,17(28)33-7-8-37(4,5)6)34-23-11(10-9-35-18(20)21-10)14(25)22-12-13(16(27)32-3)24(15(12)26)36(29,30)31/h9,12-13H,7-8H2,1-6H3,(H2,20,21)(H,22,25)(H,29,30,31)
• InChIKey: OVLIQCZEKQNTCA-UHFFFAOYSA-N
• XLogP: -0.22
• TPSA: 216.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid (CID 54171629) is 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid is COC(=O)C1C(NC(=O)C(=NOC(C)(C)C(=O)OCC[Si](C)(C)C)c2csc(N)n2)C(=O)N1S(=O)(=O)O.

What is the InChIKey of 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid?

The InChIKey is OVLIQCZEKQNTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O10S2Si/c1-19(2,17(28)33-7-8-37(4,5)6)34-23-11(10-9-35-18(20)21-10)14(25)22-12-13(16(27)32-3)24(15(12)26)36(29,30)31/h9,12-13H,7-8H2,1-6H3,(H2,20,21)(H,22,25)(H,29,30,31).

What are the key properties of 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid?

3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 579.69 g/mol, XLogP of -0.22, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 54171629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).