sodium (3S,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-(2-phenylacetyl)oxyazetidine-1-sulfonate

C17H16N5NaO8S2 — CID 86740401

About sodium (3S,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-(2-phenylacetyl)oxyazetidine-1-sulfonate

sodium (3S,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-(2-phenylacetyl)oxyazetidine-1-sulfonate (PubChem CID 86740401) has the molecular formula C17H16N5NaO8S2 and a molecular weight of 505.47 g/mol. Its IUPAC name is sodium (3S,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-(2-phenylacetyl)oxyazetidine-1-sulfonate.

Molecular Properties

• Compound Name: sodium (3S,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-(2-phenylacetyl)oxyazetidine-1-sulfonate
• PubChem CID: 86740401
• Molecular Formula: C17H16N5NaO8S2
• Molecular Weight: 505.47 g/mol
• Exact Mass: 505.03
• IUPAC Name: sodium (3S,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-(2-phenylacetyl)oxyazetidine-1-sulfonate
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1OC(=O)Cc1ccccc1)c1csc(N)n1.[Na+]
• InChI: InChI=1S/C17H17N5O8S2.Na/c1-29-21-12(10-8-31-17(18)19-10)14(24)20-13-15(25)22(32(26,27)28)16(13)30-11(23)7-9-5-3-2-4-6-9;/h2-6,8,13,16H,7H2,1H3,(H2,18,19)(H,20,24)(H,26,27,28);/q;+1/p-1/t13-,16-;/m1./s1
• InChIKey: QTRSIVCYOFSXCH-OALZAMAHSA-M
• XLogP: -4.02
• TPSA: 193.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.47
LogP ≤ 5	-4.02
H-Bond Donors ≤ 5	2
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 (3S,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-(2-phenylacetyl)oxyazetidine-1-sulfonate?

The IUPAC name of sodium (3S,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-(2-phenylacetyl)oxyazetidine-1-sulfonate (CID 86740401) is sodium (3S,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-(2-phenylacetyl)oxyazetidine-1-sulfonate.

What is the SMILES notation for sodium (3S,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-(2-phenylacetyl)oxyazetidine-1-sulfonate?

The canonical SMILES for sodium (3S,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-(2-phenylacetyl)oxyazetidine-1-sulfonate is CON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1OC(=O)Cc1ccccc1)c1csc(N)n1.[Na+].

What is the InChIKey of sodium (3S,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-(2-phenylacetyl)oxyazetidine-1-sulfonate?

The InChIKey is QTRSIVCYOFSXCH-OALZAMAHSA-M. The full InChI is InChI=1S/C17H17N5O8S2.Na/c1-29-21-12(10-8-31-17(18)19-10)14(24)20-13-15(25)22(32(26,27)28)16(13)30-11(23)7-9-5-3-2-4-6-9;/h2-6,8,13,16H,7H2,1H3,(H2,18,19)(H,20,24)(H,26,27,28);/q;+1/p-1/t13-,16-;/m1./s1.

What are the key properties of sodium (3S,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-(2-phenylacetyl)oxyazetidine-1-sulfonate?

sodium (3S,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-(2-phenylacetyl)oxyazetidine-1-sulfonate has a molecular weight of 505.47 g/mol, XLogP of -4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (3S,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-(2-phenylacetyl)oxyazetidine-1-sulfonate is sourced from PubChem (CID 86740401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).