[(2R,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoylphenoxy)ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate

C19H22N6O8S2 — CID 172967314

About [(2R,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoylphenoxy)ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate

[(2R,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoylphenoxy)ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 172967314) has the molecular formula C19H22N6O8S2 and a molecular weight of 526.55 g/mol. Its IUPAC name is [(2R,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoylphenoxy)ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoylphenoxy)ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 172967314
• Molecular Formula: C19H22N6O8S2
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.09
• IUPAC Name: [(2R,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoylphenoxy)ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate
• SMILES: [H]/N=C(\N)c1ccc(OCCO/N=C(\C(=O)C[C@@H]2C(=O)N(OS(=O)(=O)O)[C@@H]2C)c2csc(N)n2)cc1
• InChI: InChI=1S/C19H22N6O8S2/c1-10-13(18(27)25(10)33-35(28,29)30)8-15(26)16(14-9-34-19(22)23-14)24-32-7-6-31-12-4-2-11(3-5-12)17(20)21/h2-5,9-10,13H,6-8H2,1H3,(H3,20,21)(H2,22,23)(H,28,29,30)/b24-16-/t10-,13+/m1/s1
• InChIKey: HMDBXAIDSQCTKG-PLBQRDCGSA-N
• XLogP: 0.35
• TPSA: 220.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoylphenoxy)ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The IUPAC name of [(2R,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoylphenoxy)ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 172967314) is [(2R,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoylphenoxy)ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate.

What is the SMILES notation for [(2R,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoylphenoxy)ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The canonical SMILES for [(2R,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoylphenoxy)ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate is [H]/N=C(\N)c1ccc(OCCO/N=C(\C(=O)C[C@@H]2C(=O)N(OS(=O)(=O)O)[C@@H]2C)c2csc(N)n2)cc1.

What is the InChIKey of [(2R,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoylphenoxy)ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The InChIKey is HMDBXAIDSQCTKG-PLBQRDCGSA-N. The full InChI is InChI=1S/C19H22N6O8S2/c1-10-13(18(27)25(10)33-35(28,29)30)8-15(26)16(14-9-34-19(22)23-14)24-32-7-6-31-12-4-2-11(3-5-12)17(20)21/h2-5,9-10,13H,6-8H2,1H3,(H3,20,21)(H2,22,23)(H,28,29,30)/b24-16-/t10-,13+/m1/s1.

What are the key properties of [(2R,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoylphenoxy)ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate?

[(2R,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoylphenoxy)ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 526.55 g/mol, XLogP of 0.35, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoylphenoxy)ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 172967314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).