sodium;(2S,3S)-3-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid;hydride

C12H16N7NaO9S2 — CID 173396937

About sodium;(2S,3S)-3-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid;hydride

sodium;(2S,3S)-3-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid;hydride (PubChem CID 173396937) has the molecular formula C12H16N7NaO9S2 and a molecular weight of 489.42 g/mol. Its IUPAC name is sodium;(2S,3S)-3-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid;hydride.

Molecular Properties

• Compound Name: sodium;(2S,3S)-3-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid;hydride
• PubChem CID: 173396937
• Molecular Formula: C12H16N7NaO9S2
• Molecular Weight: 489.42 g/mol
• Exact Mass: 489.03
• IUPAC Name: sodium;(2S,3S)-3-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid;hydride
• SMILES: NC(=O)CO/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1COC(N)=O)c1csc(N)n1.[H-].[Na+]
• InChI: InChI=1S/C12H15N7O9S2.Na.H/c13-6(20)2-28-18-7(4-3-29-11(14)16-4)9(21)17-8-5(1-27-12(15)23)19(10(8)22)30(24,25)26;;/h3,5,8H,1-2H2,(H2,13,20)(H2,14,16)(H2,15,23)(H,17,21)(H,24,25,26);;/q;+1;-1/b18-7-;;/t5-,8+;;/m1../s1
• InChIKey: JXWNRFHIKKLGKY-SRVBJVSNSA-N
• XLogP: -6.36
• TPSA: 259.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.42
LogP ≤ 5	-6.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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;(2S,3S)-3-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid;hydride?

The IUPAC name of sodium;(2S,3S)-3-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid;hydride (CID 173396937) is sodium;(2S,3S)-3-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid;hydride.

What is the SMILES notation for sodium;(2S,3S)-3-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid;hydride?

The canonical SMILES for sodium;(2S,3S)-3-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid;hydride is NC(=O)CO/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1COC(N)=O)c1csc(N)n1.[H-].[Na+].

What is the InChIKey of sodium;(2S,3S)-3-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid;hydride?

The InChIKey is JXWNRFHIKKLGKY-SRVBJVSNSA-N. The full InChI is InChI=1S/C12H15N7O9S2.Na.H/c13-6(20)2-28-18-7(4-3-29-11(14)16-4)9(21)17-8-5(1-27-12(15)23)19(10(8)22)30(24,25)26;;/h3,5,8H,1-2H2,(H2,13,20)(H2,14,16)(H2,15,23)(H,17,21)(H,24,25,26);;/q;+1;-1/b18-7-;;/t5-,8+;;/m1../s1.

What are the key properties of sodium;(2S,3S)-3-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid;hydride?

sodium;(2S,3S)-3-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid;hydride has a molecular weight of 489.42 g/mol, XLogP of -6.36, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(2S,3S)-3-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid;hydride is sourced from PubChem (CID 173396937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).