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

C14H15ClN5NaO9S2 — CID 173396529

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

sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate (PubChem CID 173396529) has the molecular formula C14H15ClN5NaO9S2 and a molecular weight of 519.88 g/mol. Its IUPAC name is sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate.

Molecular Properties

• Compound Name: sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate
• PubChem CID: 173396529
• Molecular Formula: C14H15ClN5NaO9S2
• Molecular Weight: 519.88 g/mol
• Exact Mass: 518.99
• IUPAC Name: sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate
• SMILES: CCON=C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)[O-])[C@H]1C(=O)OC)c1csc(NC(=O)CCl)n1.[Na+]
• InChI: InChI=1S/C14H16ClN5O9S2.Na/c1-3-29-19-8(6-5-30-14(16-6)17-7(21)4-15)11(22)18-9-10(13(24)28-2)20(12(9)23)31(25,26)27;/h5,9-10H,3-4H2,1-2H3,(H,18,22)(H,16,17,21)(H,25,26,27);/q;+1/p-1/t9-,10-;/m1./s1
• InChIKey: JTYQIAXITIEPFJ-DHTOPLTISA-M
• XLogP: -4.61
• TPSA: 196.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.88
LogP ≤ 5	-4.61
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)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate?

The IUPAC name of sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate (CID 173396529) is sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate.

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

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

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

The InChIKey is JTYQIAXITIEPFJ-DHTOPLTISA-M. The full InChI is InChI=1S/C14H16ClN5O9S2.Na/c1-3-29-19-8(6-5-30-14(16-6)17-7(21)4-15)11(22)18-9-10(13(24)28-2)20(12(9)23)31(25,26)27;/h5,9-10H,3-4H2,1-2H3,(H,18,22)(H,16,17,21)(H,25,26,27);/q;+1/p-1/t9-,10-;/m1./s1.

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

sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate has a molecular weight of 519.88 g/mol, XLogP of -4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate is sourced from PubChem (CID 173396529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).