sodium (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonate

C14H16N5NaO10S2 — CID 173396411

About sodium (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonate

sodium (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonate (PubChem CID 173396411) has the molecular formula C14H16N5NaO10S2 and a molecular weight of 501.43 g/mol. Its IUPAC name is sodium (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonate.

Molecular Properties

• Compound Name: sodium (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonate
• PubChem CID: 173396411
• Molecular Formula: C14H16N5NaO10S2
• Molecular Weight: 501.43 g/mol
• Exact Mass: 501.02
• IUPAC Name: sodium (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonate
• SMILES: CCOC(=O)COC(=O)[C@@H]1[C@H](NC(=O)C(=NOC)c2csc(N)n2)C(=O)N1S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C14H17N5O10S2.Na/c1-3-28-7(20)4-29-13(23)10-9(12(22)19(10)31(24,25)26)17-11(21)8(18-27-2)6-5-30-14(15)16-6;/h5,9-10H,3-4H2,1-2H3,(H2,15,16)(H,17,21)(H,24,25,26);/q;+1/p-1/t9-,10-;/m0./s1
• InChIKey: AFNWIVMHLLCKDA-IYPAPVHQSA-M
• XLogP: -5.66
• TPSA: 219.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.43
LogP ≤ 5	-5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonate?

The IUPAC name of sodium (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonate (CID 173396411) is sodium (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonate.

What is the SMILES notation for sodium (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonate?

The canonical SMILES for sodium (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonate is CCOC(=O)COC(=O)[C@@H]1[C@H](NC(=O)C(=NOC)c2csc(N)n2)C(=O)N1S(=O)(=O)[O-].[Na+].

What is the InChIKey of sodium (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonate?

The InChIKey is AFNWIVMHLLCKDA-IYPAPVHQSA-M. The full InChI is InChI=1S/C14H17N5O10S2.Na/c1-3-28-7(20)4-29-13(23)10-9(12(22)19(10)31(24,25)26)17-11(21)8(18-27-2)6-5-30-14(15)16-6;/h5,9-10H,3-4H2,1-2H3,(H2,15,16)(H,17,21)(H,24,25,26);/q;+1/p-1/t9-,10-;/m0./s1.

What are the key properties of sodium (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonate?

sodium (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonate has a molecular weight of 501.43 g/mol, XLogP of -5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonate is sourced from PubChem (CID 173396411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).