sodium (2R,3R)-2-(benzoyloxymethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate

C19H17ClN5NaO9S2 — CID 88628240

About sodium (2R,3R)-2-(benzoyloxymethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate

sodium (2R,3R)-2-(benzoyloxymethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate (PubChem CID 88628240) has the molecular formula C19H17ClN5NaO9S2 and a molecular weight of 581.95 g/mol. Its IUPAC name is sodium (2R,3R)-2-(benzoyloxymethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate.

Molecular Properties

• Compound Name: sodium (2R,3R)-2-(benzoyloxymethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate
• PubChem CID: 88628240
• Molecular Formula: C19H17ClN5NaO9S2
• Molecular Weight: 581.95 g/mol
• Exact Mass: 581.01
• IUPAC Name: sodium (2R,3R)-2-(benzoyloxymethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate
• SMILES: CON=C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)[O-])[C@H]1COC(=O)c1ccccc1)c1csc(NC(=O)CCl)n1.[Na+]
• InChI: InChI=1S/C19H18ClN5O9S2.Na/c1-33-24-14(11-9-35-19(21-11)22-13(26)7-20)16(27)23-15-12(25(17(15)28)36(30,31)32)8-34-18(29)10-5-3-2-4-6-10;/h2-6,9,12,15H,7-8H2,1H3,(H,23,27)(H,21,22,26)(H,30,31,32);/q;+1/p-1/t12-,15+;/m0./s1
• InChIKey: HBFHDAISXGOQEC-SBKWZQTDSA-M
• XLogP: -3.31
• TPSA: 196.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.95
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (2R,3R)-2-(benzoyloxymethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate?

The IUPAC name of sodium (2R,3R)-2-(benzoyloxymethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate (CID 88628240) is sodium (2R,3R)-2-(benzoyloxymethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate.

What is the SMILES notation for sodium (2R,3R)-2-(benzoyloxymethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate?

The canonical SMILES for sodium (2R,3R)-2-(benzoyloxymethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate is CON=C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)[O-])[C@H]1COC(=O)c1ccccc1)c1csc(NC(=O)CCl)n1.[Na+].

What is the InChIKey of sodium (2R,3R)-2-(benzoyloxymethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate?

The InChIKey is HBFHDAISXGOQEC-SBKWZQTDSA-M. The full InChI is InChI=1S/C19H18ClN5O9S2.Na/c1-33-24-14(11-9-35-19(21-11)22-13(26)7-20)16(27)23-15-12(25(17(15)28)36(30,31)32)8-34-18(29)10-5-3-2-4-6-10;/h2-6,9,12,15H,7-8H2,1H3,(H,23,27)(H,21,22,26)(H,30,31,32);/q;+1/p-1/t12-,15+;/m0./s1.

What are the key properties of sodium (2R,3R)-2-(benzoyloxymethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate?

sodium (2R,3R)-2-(benzoyloxymethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate has a molecular weight of 581.95 g/mol, XLogP of -3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R,3R)-2-(benzoyloxymethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate is sourced from PubChem (CID 88628240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).