[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methoxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

C18H22N6O11S2 — CID 145445416

About [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methoxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methoxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 145445416) has the molecular formula C18H22N6O11S2 and a molecular weight of 562.54 g/mol. Its IUPAC name is [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methoxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methoxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 145445416
• Molecular Formula: C18H22N6O11S2
• Molecular Weight: 562.54 g/mol
• Exact Mass: 562.08
• IUPAC Name: [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methoxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• SMILES: COCC(O/N=C(\C(=O)NC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O
• InChI: InChI=1S/C18H22N6O11S2/c1-18(2)14(16(28)24(18)35-37(30,31)32)21-15(27)13(8-7-36-17(19)20-8)22-34-12(6-33-3)9-4-10(25)11(26)5-23(9)29/h4-5,7,12,14,26,29H,6H2,1-3H3,(H2,19,20)(H,21,27)(H,30,31,32)/b22-13-
• InChIKey: MKVLRCBEUIQVCQ-XKZIYDEJSA-N
• XLogP: -1.22
• TPSA: 245.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.54
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', '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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methoxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The IUPAC name of [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methoxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 145445416) is [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methoxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

What is the SMILES notation for [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methoxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The canonical SMILES for [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methoxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is COCC(O/N=C(\C(=O)NC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O.

What is the InChIKey of [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methoxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The InChIKey is MKVLRCBEUIQVCQ-XKZIYDEJSA-N. The full InChI is InChI=1S/C18H22N6O11S2/c1-18(2)14(16(28)24(18)35-37(30,31)32)21-15(27)13(8-7-36-17(19)20-8)22-34-12(6-33-3)9-4-10(25)11(26)5-23(9)29/h4-5,7,12,14,26,29H,6H2,1-3H3,(H2,19,20)(H,21,27)(H,30,31,32)/b22-13-.

What are the key properties of [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methoxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methoxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 562.54 g/mol, XLogP of -1.22, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methoxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 145445416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).