sodium;2-(acetyloxymethyl)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride

C12H16N5NaO8S2 — CID 173396556

About sodium;2-(acetyloxymethyl)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride

sodium;2-(acetyloxymethyl)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride (PubChem CID 173396556) has the molecular formula C12H16N5NaO8S2 and a molecular weight of 445.41 g/mol. Its IUPAC name is sodium;2-(acetyloxymethyl)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride.

Molecular Properties

• Compound Name: sodium;2-(acetyloxymethyl)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride
• PubChem CID: 173396556
• Molecular Formula: C12H16N5NaO8S2
• Molecular Weight: 445.41 g/mol
• Exact Mass: 445.03
• IUPAC Name: sodium;2-(acetyloxymethyl)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride
• SMILES: CO/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)C1COC(C)=O)c1csc(N)n1.[H-].[Na+]
• InChI: InChI=1S/C12H15N5O8S2.Na.H/c1-5(18)25-3-7-9(11(20)17(7)27(21,22)23)15-10(19)8(16-24-2)6-4-26-12(13)14-6;;/h4,7,9H,3H2,1-2H3,(H2,13,14)(H,15,19)(H,21,22,23);;/q;+1;-1/b16-8-
• InChIKey: KMHLRZLJKSZTKQ-XBPUGJBTSA-N
• XLogP: -4.75
• TPSA: 190.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.41
LogP ≤ 5	-4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 sodium;2-(acetyloxymethyl)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride?

The IUPAC name of sodium;2-(acetyloxymethyl)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride (CID 173396556) is sodium;2-(acetyloxymethyl)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride.

What is the SMILES notation for sodium;2-(acetyloxymethyl)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride?

The canonical SMILES for sodium;2-(acetyloxymethyl)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride is CO/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)C1COC(C)=O)c1csc(N)n1.[H-].[Na+].

What is the InChIKey of sodium;2-(acetyloxymethyl)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride?

The InChIKey is KMHLRZLJKSZTKQ-XBPUGJBTSA-N. The full InChI is InChI=1S/C12H15N5O8S2.Na.H/c1-5(18)25-3-7-9(11(20)17(7)27(21,22)23)15-10(19)8(16-24-2)6-4-26-12(13)14-6;;/h4,7,9H,3H2,1-2H3,(H2,13,14)(H,15,19)(H,21,22,23);;/q;+1;-1/b16-8-;;.

What are the key properties of sodium;2-(acetyloxymethyl)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride?

sodium;2-(acetyloxymethyl)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride has a molecular weight of 445.41 g/mol, XLogP of -4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-(acetyloxymethyl)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride is sourced from PubChem (CID 173396556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).